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NCID-ZINC01629811

 MMsINC code: MMs02275206
Type: Neutral
Formula: C7H13O4P
SMILES:   P(OCC)(OCC)(OC#CC)=O
InChI:   InChI=1/C7H13O4P/c1-4-7-11-12(8,9-5-2)10-6-3/h5-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.80104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.151 g/mol  logS: -1.39014  SlogP: 1.09471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651124  Sterimol/B1: 2.29122  Sterimol/B2: 2.9113  Sterimol/B3: 3.04264
  Sterimol/B4: 6.76712  Sterimol/L: 13.2614 
 
 Surface and Volume Properties
  Accessible surface: 425.808  Positive charged surface: 273.917  Negative charged surface: 151.891  Volume: 181.125
  Hydrophobic surface: 299.44  Hydrophilic surface: 126.368
 
 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.