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PUBCHEM-ZINC05175788

 MMsINC code: MMs03220495
Type: Neutral
Formula: C17H17ClN2O3
SMILES:   Clc1cc2OCCCOc2cc1C(NC(=O)c1cccnc1)C
InChI:   InChI=1/C17H17ClN2O3/c1-11(20-17(21)12-4-2-5-19-10-12)13-8-15-16(9-14(13)18)23-7-3-6-22-15/h2,4-5,8-11H,3,6-7H2,1H3,(H,20,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=83.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.787 g/mol  logS: -3.55364  SlogP: 3.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572934  Sterimol/B1: 2.40644  Sterimol/B2: 2.94018  Sterimol/B3: 4.66986
  Sterimol/B4: 7.84586  Sterimol/L: 15.7836 
 
 Surface and Volume Properties
  Accessible surface: 556.731  Positive charged surface: 354.757  Negative charged surface: 201.975  Volume: 301.625
  Hydrophobic surface: 468.073  Hydrophilic surface: 88.658
 
 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.