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ENAMINE-ZINC05118293

 MMsINC code: MMs01588336
Type: Neutral
Formula: C17H16ClNO3
SMILES:   Clc1cc(N)c(cc1)C(OCC(=O)c1ccc(cc1)CC)=O
InChI:   InChI=1/C17H16ClNO3/c1-2-11-3-5-12(6-4-11)16(20)10-22-17(21)14-8-7-13(18)9-15(14)19/h3-9H,2,10,19H2,1H3

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Potential Energy
Epot(MMFF94)=80.3688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.772 g/mol  logS: -5.31017  SlogP: 3.52427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129467  Sterimol/B1: 2.0482  Sterimol/B2: 3.47035  Sterimol/B3: 3.89216
  Sterimol/B4: 4.69131  Sterimol/L: 19.7812 
 
 Surface and Volume Properties
  Accessible surface: 569.68  Positive charged surface: 308.002  Negative charged surface: 261.677  Volume: 294.25
  Hydrophobic surface: 433.299  Hydrophilic surface: 136.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.