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NCID-ZINC05085473

 MMsINC code: MMs02438855
Type: Neutral
Formula: C27H30N2O10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc
c3)c2O)/C(=N\O)/C
InChI:   InChI=1/C27H30N2O10/c1-10-22(30)14(28)7-17(38-10)39-16-9-27(35,11(2)29-36)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(37-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-36H,7-9,28H2,1-3H3/b29-11+/t10-,14+,16-,17-,22+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.541 g/mol  logS: -3.85472  SlogP: 1.38547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689275  Sterimol/B1: 2.36724  Sterimol/B2: 3.3484  Sterimol/B3: 6.12727
  Sterimol/B4: 9.98981  Sterimol/L: 18.2875 
 
 Surface and Volume Properties
  Accessible surface: 778.375  Positive charged surface: 560.694  Negative charged surface: 217.68  Volume: 473.75
  Hydrophobic surface: 447.811  Hydrophilic surface: 330.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02438856
NCID-ZINC05085473