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IBS-ZINC02325369

 MMsINC code: MMs01832798
Type: Neutral
Formula: C6H16NO3P
SMILES:   P(OCC)(OCC)(=O)C(N)C
InChI:   InChI=1/C6H16NO3P/c1-4-9-11(8,6(3)7)10-5-2/h6H,4-5,7H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.172 g/mol  logS: -0.1651  SlogP: 0.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118907  Sterimol/B1: 2.16154  Sterimol/B2: 2.72465  Sterimol/B3: 3.88872
  Sterimol/B4: 8.2302  Sterimol/L: 10.5879 
 
 Surface and Volume Properties
  Accessible surface: 401.332  Positive charged surface: 292.604  Negative charged surface: 108.728  Volume: 175.75
  Hydrophobic surface: 249.179  Hydrophilic surface: 152.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.