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IBS-ZINC05100856

 MMsINC code: MMs01922757
Type: Ionized
Formula: C18H24ClN2O3+
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)c(C[NH+]2CCN(CC2)C)c1O
InChI:   InChI=1/C18H23ClN2O3/c1-3-4-12-9-16(22)24-18-13(12)10-15(19)17(23)14(18)11-21-7-5-20(2)6-8-21/h9-10,23H,3-8,11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=71.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.854 g/mol  logS: -4.39797  SlogP: 1.7448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749238  Sterimol/B1: 3.74499  Sterimol/B2: 3.83433  Sterimol/B3: 3.93521
  Sterimol/B4: 7.13206  Sterimol/L: 16.8122 
 
 Surface and Volume Properties
  Accessible surface: 596.309  Positive charged surface: 420.776  Negative charged surface: 175.533  Volume: 335
  Hydrophobic surface: 473.784  Hydrophilic surface: 122.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01922756
IBS-ZINC05100856