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NCID-ZINC05217912

 MMsINC code: MMs02450168
Type: Neutral
Formula: C9H9O3P
SMILES:   P(OCC#C)(OCC#C)(=O)C#CC
InChI:   InChI=1/C9H9O3P/c1-4-7-11-13(10,9-6-3)12-8-5-2/h1-2H,7-8H2,3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.142 g/mol  logS: -2.44024  SlogP: 0.389724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104297  Sterimol/B1: 2.65107  Sterimol/B2: 4.32941  Sterimol/B3: 6.28694
  Sterimol/B4: 6.28765  Sterimol/L: 11.0341 
 
 Surface and Volume Properties
  Accessible surface: 450.618  Positive charged surface: 169.298  Negative charged surface: 281.32  Volume: 191
  Hydrophobic surface: 296.511  Hydrophilic surface: 154.107
 
 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.