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ENAMINE-ZINC03168200

 MMsINC code: MMs01293355
Type: Neutral
Formula: C13H18N2O3
SMILES:   O(C(=O)CCCNC(=O)Nc1ccccc1)CC
InChI:   InChI=1/C13H18N2O3/c1-2-18-12(16)9-6-10-14-13(17)15-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,14,15,17)

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Potential Energy
Epot(MMFF94)=17.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -2.24726  SlogP: 2.1514  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131729  Sterimol/B1: 2.5252  Sterimol/B2: 2.91776  Sterimol/B3: 3.49293
  Sterimol/B4: 4.22148  Sterimol/L: 19.5994 
 
 Surface and Volume Properties
  Accessible surface: 523.724  Positive charged surface: 361.29  Negative charged surface: 162.434  Volume: 249.25
  Hydrophobic surface: 397.176  Hydrophilic surface: 126.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.