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ASINEX-ZINC00725866

 MMsINC code: MMs00154046
Type: Neutral
Formula: C15H19Cl3N2O2
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1cc(ccc1)C)NCC1OCCC1
InChI:   InChI=1/C15H19Cl3N2O2/c1-10-4-2-5-11(8-10)13(21)20-14(15(16,17)18)19-9-12-6-3-7-22-12/h2,4-5,8,12,14,19H,3,6-7,9H2,1H3,(H,20,21)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.688 g/mol  logS: -4.75538  SlogP: 3.60962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109845  Sterimol/B1: 2.46366  Sterimol/B2: 2.73184  Sterimol/B3: 5.18742
  Sterimol/B4: 8.55564  Sterimol/L: 14.8577 
 
 Surface and Volume Properties
  Accessible surface: 602.305  Positive charged surface: 301.49  Negative charged surface: 300.815  Volume: 320
  Hydrophobic surface: 403.018  Hydrophilic surface: 199.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.