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PUBCHEM-ZINC06359147

 MMsINC code: MMs03685583
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-/m0/s1

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Potential Energy
Epot(MMFF94)=86.3901 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: 0.053123  Sterimol/B1: 2.09644  Sterimol/B2: 3.73049  Sterimol/B3: 4.82577
  Sterimol/B4: 5.88921  Sterimol/L: 19.3382 
 
 Surface and Volume Properties
  Accessible surface: 599.311  Positive charged surface: 318.066  Negative charged surface: 281.246  Volume: 309.875
  Hydrophobic surface: 451.036  Hydrophilic surface: 148.275
 
 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.