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ASINEX-ZINC00076018

 MMsINC code: MMs00070115
Type: Neutral
Formula: C14H8O3
SMILES:   o1cccc1C=C1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C14H8O3/c15-13-10-5-1-2-6-11(10)14(16)12(13)8-9-4-3-7-17-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.215 g/mol  logS: -4.17842  SlogP: 2.7422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00128531  Sterimol/B1: 2.22478  Sterimol/B2: 2.23784  Sterimol/B3: 4.08147
  Sterimol/B4: 4.66304  Sterimol/L: 14.1612 
 
 Surface and Volume Properties
  Accessible surface: 417.511  Positive charged surface: 210.997  Negative charged surface: 206.513  Volume: 207.875
  Hydrophobic surface: 345.139  Hydrophilic surface: 72.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.