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KEYORGANICS-ZINC01398574

 MMsINC code: MMs02104955
Type: Neutral
Formula: C20H14ClNO2
SMILES:   Clc1ccc(cc1)-c1onc(c1)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C20H14ClNO2/c21-17-8-5-15(6-9-17)20-12-18(22-24-20)13-23-19-10-7-14-3-1-2-4-16(14)11-19/h1-12H,13H2

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Potential Energy
Epot(MMFF94)=92.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.79 g/mol  logS: -7.00978  SlogP: 5.9936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00179335  Sterimol/B1: 2.3749  Sterimol/B2: 2.3752  Sterimol/B3: 3.68248
  Sterimol/B4: 5.58171  Sterimol/L: 19.7993 
 
 Surface and Volume Properties
  Accessible surface: 589.666  Positive charged surface: 267.4  Negative charged surface: 311.195  Volume: 309.875
  Hydrophobic surface: 554.993  Hydrophilic surface: 34.673
 
 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.