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ENAMINE-ZINC02864821

 MMsINC code: MMs01288085
Type: Ionized
Formula: C13H14NO4-
SMILES:   O=C1N(CCCC(=O)[O-])C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C13H15NO4/c15-9(16)2-1-5-14-12(17)10-7-3-4-8(6-7)11(10)13(14)18/h3-4,7-8,10-11H,1-2,5-6H2,(H,15,16)/p-1/t7-,8+,10+,11-

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Potential Energy
Epot(MMFF94)=25.1346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.258 g/mol  logS: -0.87789  SlogP: -0.6764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953906  Sterimol/B1: 2.15819  Sterimol/B2: 4.0458  Sterimol/B3: 4.04997
  Sterimol/B4: 4.95058  Sterimol/L: 14.595 
 
 Surface and Volume Properties
  Accessible surface: 450.583  Positive charged surface: 267.568  Negative charged surface: 183.014  Volume: 224.875
  Hydrophobic surface: 252.19  Hydrophilic surface: 198.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01288084
ENAMINE-ZINC02864821