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ENAMINE-ZINC03392760

 MMsINC code: MMs01414732
Type: Neutral
Formula: C13H15NO3
SMILES:   O(C(=O)C1CC1)C(C(=O)Nc1ccccc1)C
InChI:   InChI=1/C13H15NO3/c1-9(17-13(16)10-7-8-10)12(15)14-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=63.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.63121  SlogP: 1.9668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334526  Sterimol/B1: 2.14492  Sterimol/B2: 2.62131  Sterimol/B3: 3.50615
  Sterimol/B4: 6.40712  Sterimol/L: 15.4485 
 
 Surface and Volume Properties
  Accessible surface: 484.941  Positive charged surface: 285.075  Negative charged surface: 199.866  Volume: 231.125
  Hydrophobic surface: 350.003  Hydrophilic surface: 134.938
 
 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.