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NCID-ZINC01761093

 MMsINC code: MMs02367339
Type: Neutral
Formula: C14H11NO3
SMILES:   Oc1cc(ccc1)-c1[nH]c2c(c1)c(O)ccc2O
InChI:   InChI=1/C14H11NO3/c16-9-3-1-2-8(6-9)11-7-10-12(17)4-5-13(18)14(10)15-11/h1-7,15-18H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.246 g/mol  logS: -2.98411  SlogP: 2.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00629294  Sterimol/B1: 2.20061  Sterimol/B2: 2.20374  Sterimol/B3: 2.91269
  Sterimol/B4: 6.13797  Sterimol/L: 13.869 
 
 Surface and Volume Properties
  Accessible surface: 450.766  Positive charged surface: 249.537  Negative charged surface: 195.668  Volume: 221.625
  Hydrophobic surface: 283.86  Hydrophilic surface: 166.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.