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MAYBRIDGE-ZINC00140665

 MMsINC code: MMs02139423
Type: Neutral
Formula: C17H13Cl2NO2
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(O)c1ccccc1
InChI:   InChI=1/C17H13Cl2NO2/c1-10-14(17(21)11-6-3-2-4-7-11)16(20-22-10)15-12(18)8-5-9-13(15)19/h2-9,17,21H,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=91.0774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.202 g/mol  logS: -5.7473  SlogP: 5.13402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173652  Sterimol/B1: 2.47335  Sterimol/B2: 4.30261  Sterimol/B3: 4.70224
  Sterimol/B4: 7.81344  Sterimol/L: 13.194 
 
 Surface and Volume Properties
  Accessible surface: 500.928  Positive charged surface: 198.888  Negative charged surface: 302.04  Volume: 290.375
  Hydrophobic surface: 455.952  Hydrophilic surface: 44.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.