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CHEMBLOCK-ZINC01436949

 MMsINC code: MMs00525246
Type: Neutral
Formula: C16H12ClNO2
SMILES:   Clc1ccc(cc1)-c1noc(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C16H12ClNO2/c1-10-2-7-15(19)13(8-10)16-9-14(18-20-16)11-3-5-12(17)6-4-11/h2-9,19H,1H3

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Potential Energy
Epot(MMFF94)=74.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.73 g/mol  logS: -5.66785  SlogP: 4.67602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403877  Sterimol/B1: 2.48047  Sterimol/B2: 2.57224  Sterimol/B3: 3.91762
  Sterimol/B4: 5.73531  Sterimol/L: 17.2251 
 
 Surface and Volume Properties
  Accessible surface: 513.043  Positive charged surface: 244.582  Negative charged surface: 268.462  Volume: 261.25
  Hydrophobic surface: 444.544  Hydrophilic surface: 68.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.