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NCID-ZINC01642303

 MMsINC code: MMs02284180
Type: Neutral
Formula: C9H17O3P
SMILES:   P(OCC)(OCC)(=O)C=C=C(C)C
InChI:   InChI=1/C9H17O3P/c1-5-11-13(10,12-6-2)8-7-9(3)4/h8H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.25831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.206 g/mol  logS: -1.07653  SlogP: 2.2611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149225  Sterimol/B1: 2.32119  Sterimol/B2: 3.07013  Sterimol/B3: 4.71866
  Sterimol/B4: 7.24231  Sterimol/L: 12.9405 
 
 Surface and Volume Properties
  Accessible surface: 460.061  Positive charged surface: 309.77  Negative charged surface: 150.291  Volume: 209
  Hydrophobic surface: 357.815  Hydrophilic surface: 102.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.