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CHEMBRIDGE-ZINC00301425

 MMsINC code: MMs00603979
Type: Neutral
Formula: C8H9O2P
SMILES:   P(O)(=O)(C=C)c1ccccc1
InChI:   InChI=1/C8H9O2P/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.132 g/mol  logS: -1.09848  SlogP: 0.6556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124239  Sterimol/B1: 2.35893  Sterimol/B2: 3.09453  Sterimol/B3: 4.32962
  Sterimol/B4: 4.61321  Sterimol/L: 10.988 
 
 Surface and Volume Properties
  Accessible surface: 354.905  Positive charged surface: 170.767  Negative charged surface: 184.138  Volume: 160.875
  Hydrophobic surface: 232.865  Hydrophilic surface: 122.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.