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PUBCHEM-ZINC02595268

MMsINC code: MMs02905299

Type: Neutral
Formula: C14H12O4
SMILES:   o1cccc1C(Oc1ccc(cc1)C(=O)CC)=O
InChI:   InChI=1/C14H12O4/c1-2-12(15)10-5-7-11(8-6-10)18-14(16)13-4-3-9-17-13/h3-9H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.1112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.246 g/mol  logS: -3.76455  SlogP: 3.0915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320539  Sterimol/B1: 3.10724  Sterimol/B2: 3.17219  Sterimol/B3: 3.69525
  Sterimol/B4: 3.85546  Sterimol/L: 16.9465 
 
 Surface and Volume Properties
  Accessible surface: 480.845  Positive charged surface: 258.243  Negative charged surface: 222.602  Volume: 230.75
  Hydrophobic surface: 376.631  Hydrophilic surface: 104.214
 
 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.