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NCID-ZINC05541706

 MMsINC code: MMs02472151
Type: Neutral
Formula: C27H29N3O9
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Nc1cc2c(N=C(N(C2=O)c2ccc(
OC)cc2)C)cc1
InChI:   InChI=1/C27H29N3O9/c1-14-28-22-11-6-18(12-21(22)27(34)30(14)19-7-9-20(35-5)10-8-19)29-26-25(39-17(4)33)24(38-16(3)32)23(13-36-26)37-15(2)31/h6-12,23-26,29H,13H2,1-5H3/t23-,24-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.541 g/mol  logS: -5.18232  SlogP: 2.9688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737476  Sterimol/B1: 2.48898  Sterimol/B2: 3.24549  Sterimol/B3: 7.55935
  Sterimol/B4: 7.6706  Sterimol/L: 23.2132 
 
 Surface and Volume Properties
  Accessible surface: 859.024  Positive charged surface: 545.071  Negative charged surface: 313.954  Volume: 486.25
  Hydrophobic surface: 689.396  Hydrophilic surface: 169.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.