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KEYORGANICS-ZINC01394144

 MMsINC code: MMs02101919
Type: Neutral
Formula: C17H11Cl2NO3
SMILES:   Clc1cc(ccc1Cl)C(OCc1noc(c1)-c1ccccc1)=O
InChI:   InChI=1/C17H11Cl2NO3/c18-14-7-6-12(8-15(14)19)17(21)22-10-13-9-16(23-20-13)11-4-2-1-3-5-11/h1-9H,10H2

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Potential Energy
Epot(MMFF94)=77.9113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.185 g/mol  logS: -6.19754  SlogP: 5.2718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00267673  Sterimol/B1: 2.37423  Sterimol/B2: 2.37586  Sterimol/B3: 3.94426
  Sterimol/B4: 6.78433  Sterimol/L: 17.0454 
 
 Surface and Volume Properties
  Accessible surface: 575.841  Positive charged surface: 231.472  Negative charged surface: 344.368  Volume: 301.125
  Hydrophobic surface: 503.072  Hydrophilic surface: 72.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.