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PUBCHEM-ZINC05134094

 MMsINC code: MMs03209014
Type: Ionized
Formula: C8H15N2O6P-2
SMILES:   P(OCCC[NH+]1CC(NCC1)C(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C8H17N2O6P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16-17(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)/p-2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=20.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.19 g/mol  logS: 0.43404  SlogP: -6.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851064  Sterimol/B1: 2.42957  Sterimol/B2: 3.34949  Sterimol/B3: 3.46105
  Sterimol/B4: 5.91701  Sterimol/L: 14.5246 
 
 Surface and Volume Properties
  Accessible surface: 452.7  Positive charged surface: 254.78  Negative charged surface: 197.921  Volume: 217.75
  Hydrophobic surface: 196.887  Hydrophilic surface: 255.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 5  Basic groups: 1
  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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Parent related molecule:


MMs03209013
PUBCHEM-ZINC05134094