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CHEMDIV-ZINC00425667

 MMsINC code: MMs00851203
Type: Neutral
Formula: C17H13ClN2O3
SMILES:   Clc1cc(ccc1)-c1onc(c1)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C17H13ClN2O3/c1-22-14-7-5-13(6-8-14)19-17(21)15-10-16(23-20-15)11-3-2-4-12(18)9-11/h2-10H,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=91.3735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.755 g/mol  logS: -5.33399  SlogP: 4.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00908427  Sterimol/B1: 2.52729  Sterimol/B2: 3.04625  Sterimol/B3: 3.83207
  Sterimol/B4: 5.69411  Sterimol/L: 19.4495 
 
 Surface and Volume Properties
  Accessible surface: 575.943  Positive charged surface: 297.343  Negative charged surface: 278.6  Volume: 294.25
  Hydrophobic surface: 489.436  Hydrophilic surface: 86.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.