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OTAVA-ZINC05549235

 MMsINC code: MMs02599830
Type: Neutral
Formula: C16H15ClN2O
SMILES:   Clc1ccccc1C1NN=C(C1)c1cc(ccc1O)C
InChI:   InChI=1/C16H15ClN2O/c1-10-6-7-16(20)12(8-10)15-9-14(18-19-15)11-4-2-3-5-13(11)17/h2-8,14,18,20H,9H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=89.2976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.762 g/mol  logS: -4.12677  SlogP: 3.88822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973416  Sterimol/B1: 2.08863  Sterimol/B2: 3.70083  Sterimol/B3: 4.46833
  Sterimol/B4: 7.03592  Sterimol/L: 14.2696 
 
 Surface and Volume Properties
  Accessible surface: 509.002  Positive charged surface: 284.898  Negative charged surface: 224.104  Volume: 268.75
  Hydrophobic surface: 424.882  Hydrophilic surface: 84.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.