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ASINEX-ZINC04298479

 MMsINC code: MMs00323325
Type: Ionized
Formula: C11H14NO4-
SMILES:   OCCNC(=O)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C11H15NO4/c13-4-3-12-10(14)8-6-1-2-7(5-6)9(8)11(15)16/h1-2,6-9,13H,3-5H2,(H,12,14)(H,15,16)/p-1/t6-,7+,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=19.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.236 g/mol  logS: -0.1615  SlogP: -1.7169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140724  Sterimol/B1: 2.14183  Sterimol/B2: 3.84181  Sterimol/B3: 4.35081
  Sterimol/B4: 4.42941  Sterimol/L: 11.8528 
 
 Surface and Volume Properties
  Accessible surface: 390.814  Positive charged surface: 261.491  Negative charged surface: 129.323  Volume: 200.375
  Hydrophobic surface: 246.361  Hydrophilic surface: 144.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00323324
ASINEX-ZINC04298479