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PUBCHEM-ZINC03646061

 MMsINC code: MMs03032849
Type: Neutral
Formula: C8H20NO2P
SMILES:   P(OCC)(O)N(C(C)C)C(C)C
InChI:   InChI=1/C8H20NO2P/c1-6-11-12(10)9(7(2)3)8(4)5/h7-8,10H,6H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.227 g/mol  logS: -0.8246  SlogP: 2.3609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146591  Sterimol/B1: 2.83922  Sterimol/B2: 3.72015  Sterimol/B3: 3.88723
  Sterimol/B4: 4.70751  Sterimol/L: 12.2365 
 
 Surface and Volume Properties
  Accessible surface: 405.395  Positive charged surface: 299.09  Negative charged surface: 106.305  Volume: 199.375
  Hydrophobic surface: 270.202  Hydrophilic surface: 135.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.