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CHEMBRIDGE-ZINC02472134

MMsINC code: MMs00709894

Type: Neutral
Formula: C14H10O3
SMILES:   o1cc(c2cc(O)c3c(c12)cccc3)C(=O)C
InChI:   InChI=1/C14H10O3/c1-8(15)12-7-17-14-10-5-3-2-4-9(10)13(16)6-11(12)14/h2-7,16H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.231 g/mol  logS: -4.65841  SlogP: 3.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0082406  Sterimol/B1: 2.13657  Sterimol/B2: 2.50364  Sterimol/B3: 4.15359
  Sterimol/B4: 4.89876  Sterimol/L: 13.6909 
 
 Surface and Volume Properties
  Accessible surface: 418.588  Positive charged surface: 211.113  Negative charged surface: 190.788  Volume: 211.25
  Hydrophobic surface: 329.32  Hydrophilic surface: 89.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.