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PUBCHEM-ZINC05382553

 MMsINC code: MMs03253061
Type: Neutral
Formula: C7H17N2O2P
SMILES:   P(O)(=O)(CN1CCCCC1)CN
InChI:   InChI=1/C7H17N2O2P/c8-6-12(10,11)7-9-4-2-1-3-5-9/h1-8H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.199 g/mol  logS: 1.23396  SlogP: -0.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836222  Sterimol/B1: 3.00523  Sterimol/B2: 3.46721  Sterimol/B3: 3.75602
  Sterimol/B4: 4.22106  Sterimol/L: 12.7114 
 
 Surface and Volume Properties
  Accessible surface: 393.551  Positive charged surface: 306.422  Negative charged surface: 87.1292  Volume: 182.75
  Hydrophobic surface: 262.802  Hydrophilic surface: 130.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.