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PUBCHEM-ZINC05190091

 MMsINC code: MMs03222089
Type: Ionized
Formula: C14H22N2O7-2
SMILES:   OC1CCCCC1[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C14H24N2O7/c17-11-4-2-1-3-10(11)16(9-14(22)23)6-5-15(7-12(18)19)8-13(20)21/h10-11,17H,1-9H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=97.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.337 g/mol  logS: -0.88418  SlogP: -6.2735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114303  Sterimol/B1: 2.78825  Sterimol/B2: 3.01228  Sterimol/B3: 3.80079
  Sterimol/B4: 8.67091  Sterimol/L: 14.0466 
 
 Surface and Volume Properties
  Accessible surface: 515.915  Positive charged surface: 312.322  Negative charged surface: 203.594  Volume: 296.75
  Hydrophobic surface: 262.086  Hydrophilic surface: 253.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 6  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03222088
PUBCHEM-ZINC05190091