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NCID-ZINC01662378

 MMsINC code: MMs02299180
Type: Neutral
Formula: C6H16NO3P
SMILES:   P(OCC)(OCC)(=O)NCC
InChI:   InChI=1/C6H16NO3P/c1-4-7-11(8,9-5-2)10-6-3/h4-6H2,1-3H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-35.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.172 g/mol  logS: -0.2903  SlogP: 0.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13071  Sterimol/B1: 2.18164  Sterimol/B2: 2.81802  Sterimol/B3: 3.96187
  Sterimol/B4: 7.17579  Sterimol/L: 12.1322 
 
 Surface and Volume Properties
  Accessible surface: 401.092  Positive charged surface: 285.904  Negative charged surface: 115.188  Volume: 177.375
  Hydrophobic surface: 271.121  Hydrophilic surface: 129.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.