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PUBCHEM-ZINC00995555

 MMsINC code: MMs02752244
Type: Neutral
Formula: C18H21ClN2O3
SMILES:   Clc1cc(OCC)c(OCC)cc1C(NC(=O)c1cccnc1)C
InChI:   InChI=1/C18H21ClN2O3/c1-4-23-16-9-14(15(19)10-17(16)24-5-2)12(3)21-18(22)13-7-6-8-20-11-13/h6-12H,4-5H2,1-3H3,(H,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=83.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.83 g/mol  logS: -3.85745  SlogP: 4.1189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623075  Sterimol/B1: 2.07913  Sterimol/B2: 3.27955  Sterimol/B3: 3.95138
  Sterimol/B4: 10.0764  Sterimol/L: 17.7726 
 
 Surface and Volume Properties
  Accessible surface: 619.221  Positive charged surface: 395.332  Negative charged surface: 223.889  Volume: 331.25
  Hydrophobic surface: 493.369  Hydrophilic surface: 125.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.