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IBS-ZINC05025464

 MMsINC code: MMs01913674
Type: Ionized
Formula: C18H23ClNO3+
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)c(C[NH+]2CCCCC2)c1O
InChI:   InChI=1/C18H22ClNO3/c1-2-6-12-9-16(21)23-18-13(12)10-15(19)17(22)14(18)11-20-7-4-3-5-8-20/h9-10,22H,2-8,11H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=34.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.839 g/mol  logS: -5.10539  SlogP: 2.9833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604234  Sterimol/B1: 3.63199  Sterimol/B2: 4.19672  Sterimol/B3: 4.85758
  Sterimol/B4: 6.8336  Sterimol/L: 16.6705 
 
 Surface and Volume Properties
  Accessible surface: 579.863  Positive charged surface: 390.386  Negative charged surface: 189.477  Volume: 321.625
  Hydrophobic surface: 460.284  Hydrophilic surface: 119.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01913673
IBS-ZINC05025464