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NCID-ZINC05954777

 MMsINC code: MMs02512873
Type: Neutral
Formula: C25H30N2O8
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2NCCNCCO)c2cc(OC)c(O)c(OC)c2)C1=O
InChI:   InChI=1/C25H30N2O8/c1-31-19-7-13(8-20(32-2)24(19)29)21-14-9-17-18(35-12-34-17)10-15(14)23(27-4-3-26-5-6-28)16-11-33-25(30)22(16)21/h7-10,16,21-23,26-29H,3-6,11-12H2,1-2H3/t16-,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.521 g/mol  logS: -2.59984  SlogP: 1.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135274  Sterimol/B1: 2.48313  Sterimol/B2: 6.15003  Sterimol/B3: 6.8487
  Sterimol/B4: 7.60294  Sterimol/L: 19.125 
 
 Surface and Volume Properties
  Accessible surface: 745.612  Positive charged surface: 599.671  Negative charged surface: 145.941  Volume: 440.125
  Hydrophobic surface: 499.111  Hydrophilic surface: 246.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02512874
NCID-ZINC05954777