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PUBCHEM-ZINC04975650

 MMsINC code: MMs03186925
Type: Neutral
Formula: C7H14NO3P
SMILES:   P(OCC)(OCC)(=O)C(C#N)C
InChI:   InChI=1/C7H14NO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h7H,4-5H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.13349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.167 g/mol  logS: -0.97038  SlogP: 1.09438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191973  Sterimol/B1: 2.30384  Sterimol/B2: 4.18238  Sterimol/B3: 4.24452
  Sterimol/B4: 7.36488  Sterimol/L: 11.2498 
 
 Surface and Volume Properties
  Accessible surface: 415.108  Positive charged surface: 267.299  Negative charged surface: 147.809  Volume: 180.875
  Hydrophobic surface: 247.184  Hydrophilic surface: 167.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.