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PUBCHEM-ZINC01017006

 MMsINC code: MMs02757676
Type: Neutral
Formula: C20H18Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(OC(=O)CCc1ccccc1)Cn1ccnc1
InChI:   InChI=1/C20H18Cl2N2O2/c21-16-7-8-17(18(22)12-16)19(13-24-11-10-23-14-24)26-20(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-12,14,19H,6,9,13H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.282 g/mol  logS: -5.23905  SlogP: 5.46907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727422  Sterimol/B1: 3.02624  Sterimol/B2: 4.24101  Sterimol/B3: 4.35414
  Sterimol/B4: 7.48509  Sterimol/L: 17.5437 
 
 Surface and Volume Properties
  Accessible surface: 622.594  Positive charged surface: 320.723  Negative charged surface: 301.872  Volume: 352
  Hydrophobic surface: 576.429  Hydrophilic surface: 46.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.