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IBS-ZINC05071577

 MMsINC code: MMs01921216
Type: Ionized
Formula: C18H23ClNO3+
SMILES:   Clc1cc2c(OC(=O)C(C)=C2C)c(C[NH+]2CC(CCC2)C)c1O
InChI:   InChI=1/C18H22ClNO3/c1-10-5-4-6-20(8-10)9-14-16(21)15(19)7-13-11(2)12(3)18(22)23-17(13)14/h7,10,21H,4-6,8-9H2,1-3H3/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=47.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.839 g/mol  logS: -4.29367  SlogP: 2.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106173  Sterimol/B1: 3.97483  Sterimol/B2: 4.07989  Sterimol/B3: 4.79009
  Sterimol/B4: 7.11642  Sterimol/L: 14.2298 
 
 Surface and Volume Properties
  Accessible surface: 559.704  Positive charged surface: 366.362  Negative charged surface: 193.342  Volume: 321.5
  Hydrophobic surface: 455.752  Hydrophilic surface: 103.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01921215
IBS-ZINC05071577