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PUBCHEM-ZINC05713526

 MMsINC code: MMs03355963
Type: Neutral
Formula: C13H17NO4
SMILES:   OC(CC(=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H17NO4/c1-13(2,3)12(16)8-11(15)9-4-6-10(7-5-9)14(17)18/h4-7,11,15H,8H2,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=66.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.77207  SlogP: 2.729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100494  Sterimol/B1: 3.23041  Sterimol/B2: 3.53551  Sterimol/B3: 3.73673
  Sterimol/B4: 3.8892  Sterimol/L: 14.9821 
 
 Surface and Volume Properties
  Accessible surface: 476.317  Positive charged surface: 246.032  Negative charged surface: 230.285  Volume: 240.5
  Hydrophobic surface: 285.595  Hydrophilic surface: 190.722
 
 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.