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PUBCHEM-ZINC05114312

 MMsINC code: MMs03202392
Type: Neutral
Formula: C16H18Cl2N2O
SMILES:   Clc1cc(Cl)ccc1CC(C(C)(C)C)C(=O)n1ccnc1
InChI:   InChI=1/C16H18Cl2N2O/c1-16(2,3)13(15(21)20-7-6-19-10-20)8-11-4-5-12(17)9-14(11)18/h4-7,9-10,13H,8H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=83.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.239 g/mol  logS: -5.19772  SlogP: 4.73507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253345  Sterimol/B1: 2.12198  Sterimol/B2: 3.29368  Sterimol/B3: 5.82905
  Sterimol/B4: 7.92598  Sterimol/L: 13.4877 
 
 Surface and Volume Properties
  Accessible surface: 511.246  Positive charged surface: 254.737  Negative charged surface: 256.51  Volume: 298.375
  Hydrophobic surface: 417.626  Hydrophilic surface: 93.62
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.