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NCID-ZINC01602864

 MMsINC code: MMs02255620
Type: Neutral
Formula: C7H13O4P
SMILES:   P(OCC#C)(OCC)(OCC)=O
InChI:   InChI=1/C7H13O4P/c1-4-7-11-12(8,9-5-2)10-6-3/h1H,5-7H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.151 g/mol  logS: -1.43901  SlogP: 0.747108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131346  Sterimol/B1: 2.08025  Sterimol/B2: 3.0251  Sterimol/B3: 4.03912
  Sterimol/B4: 7.46894  Sterimol/L: 12.797 
 
 Surface and Volume Properties
  Accessible surface: 430.077  Positive charged surface: 249.033  Negative charged surface: 181.044  Volume: 182.25
  Hydrophobic surface: 295.648  Hydrophilic surface: 134.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.