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AURORAFEINCHEMIE-ZINC02552406

 MMsINC code: MMs00454638
Type: Neutral
Formula: C8H9O2P
SMILES:   [PH](O)(=O)\C=C\c1ccccc1
InChI:   InChI=1/C8H9O2P/c9-11(10)7-6-8-4-2-1-3-5-8/h1-7,11H,(H,9,10)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.132 g/mol  logS: -1.66344  SlogP: 1.0541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169041  Sterimol/B1: 2.47803  Sterimol/B2: 3.00677  Sterimol/B3: 3.5063
  Sterimol/B4: 4.23481  Sterimol/L: 12.4897 
 
 Surface and Volume Properties
  Accessible surface: 368.111  Positive charged surface: 159.386  Negative charged surface: 208.725  Volume: 155.25
  Hydrophobic surface: 253.146  Hydrophilic surface: 114.965
 
 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.