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ASINEX-ZINC00297444

MMsINC code: MMs00112572

Type: Neutral
Formula: C15H12O4
SMILES:   o1cccc1\C=C\C(OCC(=O)c1ccccc1)=O
InChI:   InChI=1/C15H12O4/c16-14(12-5-2-1-3-6-12)11-19-15(17)9-8-13-7-4-10-18-13/h1-10H,11H2/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.257 g/mol  logS: -4.12325  SlogP: 2.7189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0022447  Sterimol/B1: 2.37305  Sterimol/B2: 2.37704  Sterimol/B3: 3.50375
  Sterimol/B4: 4.24571  Sterimol/L: 18.5015 
 
 Surface and Volume Properties
  Accessible surface: 510.934  Positive charged surface: 253.951  Negative charged surface: 256.984  Volume: 243.375
  Hydrophobic surface: 423.935  Hydrophilic surface: 86.999
 
 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.