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AURORAFEINCHEMIE-ZINC05938234

 MMsINC code: MMs00476624
Type: Neutral
Formula: C13H18N2O3
SMILES:   o1cccc1C(=O)NC(C(C)C)C(=O)NC1CC1
InChI:   InChI=1/C13H18N2O3/c1-8(2)11(13(17)14-9-5-6-9)15-12(16)10-4-3-7-18-10/h3-4,7-9,11H,5-6H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=49.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -2.73828  SlogP: 1.3126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935779  Sterimol/B1: 2.48004  Sterimol/B2: 3.09003  Sterimol/B3: 3.9599
  Sterimol/B4: 6.46345  Sterimol/L: 15.3729 
 
 Surface and Volume Properties
  Accessible surface: 499.003  Positive charged surface: 297.592  Negative charged surface: 201.412  Volume: 249.5
  Hydrophobic surface: 346.755  Hydrophilic surface: 152.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.