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PUBCHEM-ZINC06492868

 MMsINC code: MMs03766009
Type: Ionized
Formula: C14H18NO3-
SMILES:   O=C(NC1CCCC1)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C14H19NO3/c16-13(15-10-3-1-2-4-10)11-8-5-6-9(7-8)12(11)14(17)18/h5-6,8-12H,1-4,7H2,(H,15,16)(H,17,18)/p-1/t8-,9+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=27.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.302 g/mol  logS: -1.31996  SlogP: 0.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936607  Sterimol/B1: 3.05712  Sterimol/B2: 3.13607  Sterimol/B3: 3.89521
  Sterimol/B4: 5.57772  Sterimol/L: 13.0069 
 
 Surface and Volume Properties
  Accessible surface: 457.518  Positive charged surface: 318.709  Negative charged surface: 138.809  Volume: 239.625
  Hydrophobic surface: 337.766  Hydrophilic surface: 119.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03766008
PUBCHEM-ZINC06492868