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PUBCHEM-ZINC00403161

 MMsINC code: MMs02676408
Type: Neutral
Formula: C12H9O2P
SMILES:   [PH]1(Oc2c(-c3c1cccc3)cccc2)=O
InChI:   InChI=1/C12H9O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.176 g/mol  logS: -4.27497  SlogP: 1.7758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248016  Sterimol/B1: 2.61359  Sterimol/B2: 2.61554  Sterimol/B3: 2.70771
  Sterimol/B4: 6.6326  Sterimol/L: 12.1511 
 
 Surface and Volume Properties
  Accessible surface: 392.064  Positive charged surface: 159.859  Negative charged surface: 222.511  Volume: 194.375
  Hydrophobic surface: 336.828  Hydrophilic surface: 55.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.