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KEYORGANICS-ZINC01398579

 MMsINC code: MMs02104961
Type: Neutral
Formula: C20H14ClNO2
SMILES:   Clc1ccccc1-c1onc(c1)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C20H14ClNO2/c21-19-8-4-3-7-18(19)20-12-16(22-24-20)13-23-17-10-9-14-5-1-2-6-15(14)11-17/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0305 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: 0.0185799  Sterimol/B1: 2.92415  Sterimol/B2: 3.599  Sterimol/B3: 4.15914
  Sterimol/B4: 5.57568  Sterimol/L: 18.7041 
 
 Surface and Volume Properties
  Accessible surface: 586.779  Positive charged surface: 277.745  Negative charged surface: 297.963  Volume: 310.375
  Hydrophobic surface: 552.106  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.