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NCID-ZINC01741812

 MMsINC code: MMs02359585
Type: Neutral
Formula: C18H20ClNO4
SMILES:   Clc1cc(NC(Oc2ccc(OCCCC)cc2)=O)c(OC)cc1
InChI:   InChI=1/C18H20ClNO4/c1-3-4-11-23-14-6-8-15(9-7-14)24-18(21)20-16-12-13(19)5-10-17(16)22-2/h5-10,12H,3-4,11H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=83.5891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.814 g/mol  logS: -5.27537  SlogP: 5.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534738  Sterimol/B1: 3.31423  Sterimol/B2: 4.39022  Sterimol/B3: 5.12714
  Sterimol/B4: 5.32525  Sterimol/L: 19.7085 
 
 Surface and Volume Properties
  Accessible surface: 644.613  Positive charged surface: 406.692  Negative charged surface: 237.922  Volume: 326.125
  Hydrophobic surface: 559.227  Hydrophilic surface: 85.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.