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CHEMBRIDGE-ZINC02839250

 MMsINC code: MMs00723898
Type: Ionized
Formula: C14H25N2O3-
SMILES:   O=C1NC(CCCCCC(=O)[O-])C(N1)CCCCC
InChI:   InChI=1/C14H26N2O3/c1-2-3-5-8-11-12(16-14(19)15-11)9-6-4-7-10-13(17)18/h11-12H,2-10H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=-5.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.08655  SlogP: 1.3171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360427  Sterimol/B1: 2.32667  Sterimol/B2: 2.94959  Sterimol/B3: 3.57769
  Sterimol/B4: 8.48904  Sterimol/L: 18.2646 
 
 Surface and Volume Properties
  Accessible surface: 565.584  Positive charged surface: 404.522  Negative charged surface: 161.061  Volume: 280
  Hydrophobic surface: 347.519  Hydrophilic surface: 218.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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: 1
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Parent related molecule:


MMs00723897
CHEMBRIDGE-ZINC02839250