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PUBCHEM-ZINC00520911

 MMsINC code: MMs02699337
Type: Neutral
Formula: C12H15NO4
SMILES:   O1C(C)(C)C(CC1=O)C(=O)NCc1occc1
InChI:   InChI=1/C12H15NO4/c1-12(2)9(6-10(14)17-12)11(15)13-7-8-4-3-5-16-8/h3-5,9H,6-7H2,1-2H3,(H,13,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=25.8884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.13241  SlogP: 1.5039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119638  Sterimol/B1: 2.3366  Sterimol/B2: 2.42052  Sterimol/B3: 4.42282
  Sterimol/B4: 5.93477  Sterimol/L: 13.7257 
 
 Surface and Volume Properties
  Accessible surface: 449.898  Positive charged surface: 252.424  Negative charged surface: 197.474  Volume: 220.75
  Hydrophobic surface: 305.06  Hydrophilic surface: 144.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.