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PUBCHEM-ZINC03791541

 MMsINC code: MMs03076278
Type: Neutral
Formula: C7H18NO2P
SMILES:   P(O)(=O)(CCCC)CCCN
InChI:   InChI=1/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.93625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.2 g/mol  logS: 0.05103  SlogP: 0.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509053  Sterimol/B1: 3.14889  Sterimol/B2: 3.20106  Sterimol/B3: 3.20785
  Sterimol/B4: 3.45602  Sterimol/L: 14.928 
 
 Surface and Volume Properties
  Accessible surface: 417.912  Positive charged surface: 315.466  Negative charged surface: 102.446  Volume: 184.125
  Hydrophobic surface: 258.965  Hydrophilic surface: 158.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.