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CHEMDIV-ZINC03583820

 MMsINC code: MMs00910944
Type: Neutral
Formula: C18H11ClN2O3
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1ccc(cc1)C#N)=O
InChI:   InChI=1/C18H11ClN2O3/c1-11-16(17(21-24-11)14-4-2-3-5-15(14)19)18(22)23-13-8-6-12(10-20)7-9-13/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=96.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.75 g/mol  logS: -5.93908  SlogP: 4.3943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732107  Sterimol/B1: 2.30686  Sterimol/B2: 2.89236  Sterimol/B3: 4.40323
  Sterimol/B4: 9.98711  Sterimol/L: 15.1324 
 
 Surface and Volume Properties
  Accessible surface: 560.341  Positive charged surface: 241.332  Negative charged surface: 319.009  Volume: 301.5
  Hydrophobic surface: 433.151  Hydrophilic surface: 127.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.