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KEYORGANICS-ZINC01398148

 MMsINC code: MMs02104650
Type: Neutral
Formula: C18H16ClNO2
SMILES:   Clc1ccc(cc1)-c1noc(c1)COc1cccc(C)c1C
InChI:   InChI=1/C18H16ClNO2/c1-12-4-3-5-18(13(12)2)21-11-16-10-17(20-22-16)14-6-8-15(19)9-7-14/h3-10H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=86.7016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.784 g/mol  logS: -5.76629  SlogP: 5.45724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538132  Sterimol/B1: 2.39485  Sterimol/B2: 3.9089  Sterimol/B3: 3.95955
  Sterimol/B4: 5.98833  Sterimol/L: 18.7522 
 
 Surface and Volume Properties
  Accessible surface: 577.343  Positive charged surface: 277.376  Negative charged surface: 299.967  Volume: 297.5
  Hydrophobic surface: 541.47  Hydrophilic surface: 35.873
 
 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.