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ASINEX-ZINC03865162

 MMsINC code: MMs00290733
Type: Ionized
Formula: C12H12NO4-
SMILES:   O=C1N(CCC(=O)[O-])C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C12H13NO4/c14-8(15)3-4-13-11(16)9-6-1-2-7(5-6)10(9)12(13)17/h1-2,6-7,9-10H,3-5H2,(H,14,15)/p-1/t6-,7+,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=63.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.231 g/mol  logS: -0.67612  SlogP: -1.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142704  Sterimol/B1: 3.03343  Sterimol/B2: 3.29235  Sterimol/B3: 4.03597
  Sterimol/B4: 4.78117  Sterimol/L: 12.9241 
 
 Surface and Volume Properties
  Accessible surface: 421.213  Positive charged surface: 242.245  Negative charged surface: 178.968  Volume: 206.75
  Hydrophobic surface: 218.084  Hydrophilic surface: 203.129
 
 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:


MMs00290732
ASINEX-ZINC03865162