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CHEMBRIDGE-ZINC00475056

 MMsINC code: MMs00628734
Type: Ionized
Formula: C13H18NO3-
SMILES:   O=C(NC1CCCC1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C13H19NO3/c15-12(14-9-5-1-2-6-9)10-7-3-4-8-11(10)13(16)17/h3-4,9-11H,1-2,5-8H2,(H,14,15)(H,16,17)/p-1/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=-2.16897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.291 g/mol  logS: -0.90678  SlogP: 0.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11934  Sterimol/B1: 3.21014  Sterimol/B2: 3.3585  Sterimol/B3: 3.74333
  Sterimol/B4: 5.89911  Sterimol/L: 12.1249 
 
 Surface and Volume Properties
  Accessible surface: 447.72  Positive charged surface: 310.483  Negative charged surface: 137.237  Volume: 232.875
  Hydrophobic surface: 335.013  Hydrophilic surface: 112.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00628733
CHEMBRIDGE-ZINC00475056