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AURORAFEINCHEMIE-ZINC03846895

 MMsINC code: MMs00456919
Type: Neutral
Formula: C12H13NO4
SMILES:   O(C(=O)c1ccccc1)C1NC(=O)C1C(O)C
InChI:   InChI=1/C12H13NO4/c1-7(14)9-10(15)13-11(9)17-12(16)8-5-3-2-4-6-8/h2-7,9,11,14H,1H3,(H,13,15)/t7-,9+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -1.8499  SlogP: 0.2963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852408  Sterimol/B1: 2.90083  Sterimol/B2: 3.40929  Sterimol/B3: 4.46228
  Sterimol/B4: 4.73927  Sterimol/L: 14.3677 
 
 Surface and Volume Properties
  Accessible surface: 453.825  Positive charged surface: 243.854  Negative charged surface: 188.701  Volume: 218
  Hydrophobic surface: 277.227  Hydrophilic surface: 176.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.