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PUBCHEM-ZINC06359144

 MMsINC code: MMs03685580
Type: Neutral
Formula: C18H18ClNO3
SMILES:   Clc1cc(N)c(cc1)C(OC(C(=O)c1ccc(cc1)CC)C)=O
InChI:   InChI=1/C18H18ClNO3/c1-3-12-4-6-13(7-5-12)17(21)11(2)23-18(22)15-9-8-14(19)10-16(15)20/h4-11H,3,20H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=85.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.799 g/mol  logS: -5.63738  SlogP: 3.91277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447236  Sterimol/B1: 3.51579  Sterimol/B2: 3.91465  Sterimol/B3: 3.94494
  Sterimol/B4: 4.50564  Sterimol/L: 19.7819 
 
 Surface and Volume Properties
  Accessible surface: 595.477  Positive charged surface: 316.454  Negative charged surface: 279.023  Volume: 311
  Hydrophobic surface: 448.506  Hydrophilic surface: 146.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.