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PUBCHEM-ZINC05835857

 MMsINC code: MMs03407954
Type: Neutral
Formula: C9H17O2P
SMILES:   P(OCCC)(=O)(CC=C)CC=C
InChI:   InChI=1/C9H17O2P/c1-4-7-11-12(10,8-5-2)9-6-3/h5-6H,2-4,7-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.207 g/mol  logS: -0.87826  SlogP: 1.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965632  Sterimol/B1: 2.35048  Sterimol/B2: 3.2915  Sterimol/B3: 3.35136
  Sterimol/B4: 6.88908  Sterimol/L: 11.9343 
 
 Surface and Volume Properties
  Accessible surface: 432.57  Positive charged surface: 279.517  Negative charged surface: 153.053  Volume: 200.625
  Hydrophobic surface: 298.904  Hydrophilic surface: 133.666
 
 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.