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CHEMSTAR-ZINC04123139

 MMsINC code: MMs01107761
Type: Neutral
Formula: C23H19ClN2O3
SMILES:   Clc1cc2c(N(Cc3ccccc3)C(=O)C2(O)CC(=O)c2cc(N)ccc2)cc1
InChI:   InChI=1/C23H19ClN2O3/c24-17-9-10-20-19(12-17)23(29,13-21(27)16-7-4-8-18(25)11-16)22(28)26(20)14-15-5-2-1-3-6-15/h1-12,29H,13-14,25H2/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=102.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.869 g/mol  logS: -5.60508  SlogP: 4.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569494  Sterimol/B1: 3.13938  Sterimol/B2: 3.25104  Sterimol/B3: 4.45521
  Sterimol/B4: 10.2595  Sterimol/L: 17.2474 
 
 Surface and Volume Properties
  Accessible surface: 644.844  Positive charged surface: 335.127  Negative charged surface: 309.717  Volume: 372.625
  Hydrophobic surface: 510.684  Hydrophilic surface: 134.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.