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ENAMINE-ZINC05220156

 MMsINC code: MMs01601000
Type: Neutral
Formula: C17H15NO6
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)c1c(noc1C)C
InChI:   InChI=1/C17H15NO6/c1-9-16(10(2)24-18-9)17(20)22-8-11-6-15(19)23-14-7-12(21-3)4-5-13(11)14/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.308 g/mol  logS: -4.28017  SlogP: 2.45944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105329  Sterimol/B1: 2.04756  Sterimol/B2: 3.46314  Sterimol/B3: 6.32525
  Sterimol/B4: 7.19816  Sterimol/L: 17.2727 
 
 Surface and Volume Properties
  Accessible surface: 575.026  Positive charged surface: 323.872  Negative charged surface: 251.154  Volume: 294.375
  Hydrophobic surface: 441.893  Hydrophilic surface: 133.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.