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NCID-ZINC01621287

 MMsINC code: MMs02269246
Type: Neutral
Formula: C8H16NO3P
SMILES:   P(OCC)(OCC)(=O)CCCC#N
InChI:   InChI=1/C8H16NO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h3-6,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.03797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.194 g/mol  logS: -0.72686  SlogP: 1.48608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786311  Sterimol/B1: 2.11094  Sterimol/B2: 2.56417  Sterimol/B3: 4.05753
  Sterimol/B4: 7.96225  Sterimol/L: 13.9777 
 
 Surface and Volume Properties
  Accessible surface: 451.108  Positive charged surface: 314.472  Negative charged surface: 136.636  Volume: 200.625
  Hydrophobic surface: 288.993  Hydrophilic surface: 162.115
 
 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.