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NCID-ZINC01567141

 MMsINC code: MMs02228233
Type: Neutral
Formula: C22H17ClN2O2
SMILES:   Clc1ccc(cc1)C=1N=C(NC(=O)C=1Cc1c2c(ccc1O)cccc2)C
InChI:   InChI=1/C22H17ClN2O2/c1-13-24-21(15-6-9-16(23)10-7-15)19(22(27)25-13)12-18-17-5-3-2-4-14(17)8-11-20(18)26/h2-11,26H,12H2,1H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=103.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.843 g/mol  logS: -6.82984  SlogP: 4.70077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188491  Sterimol/B1: 2.40559  Sterimol/B2: 2.78878  Sterimol/B3: 5.12403
  Sterimol/B4: 10.5875  Sterimol/L: 14.59 
 
 Surface and Volume Properties
  Accessible surface: 583.852  Positive charged surface: 313.643  Negative charged surface: 262.741  Volume: 343
  Hydrophobic surface: 513.979  Hydrophilic surface: 69.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.