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ENAMINE-ZINC06589138

 MMsINC code: MMs01680179
Type: Neutral
Formula: C18H16ClNO2
SMILES:   Clc1cc(ccc1OCc1c(noc1C)C)-c1ccccc1
InChI:   InChI=1/C18H16ClNO2/c1-12-16(13(2)22-20-12)11-21-18-9-8-15(10-17(18)19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=90.9732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.784 g/mol  logS: -5.63696  SlogP: 5.45724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883848  Sterimol/B1: 2.0853  Sterimol/B2: 3.74575  Sterimol/B3: 5.38338
  Sterimol/B4: 7.16867  Sterimol/L: 17.1014 
 
 Surface and Volume Properties
  Accessible surface: 556.928  Positive charged surface: 256.309  Negative charged surface: 291.439  Volume: 298.625
  Hydrophobic surface: 526.588  Hydrophilic surface: 30.34
 
 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.