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IBS-ZINC05092239

 MMsINC code: MMs01921892
Type: Ionized
Formula: C16H19ClNO3+
SMILES:   Clc1cc2c(OC(=O)C=C2CC)c(C[NH+]2CCCC2)c1O
InChI:   InChI=1/C16H18ClNO3/c1-2-10-7-14(19)21-16-11(10)8-13(17)15(20)12(16)9-18-5-3-4-6-18/h7-8,20H,2-6,9H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=39.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.785 g/mol  logS: -4.3884  SlogP: 2.2031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674623  Sterimol/B1: 3.0201  Sterimol/B2: 4.08546  Sterimol/B3: 5.53689
  Sterimol/B4: 6.13666  Sterimol/L: 15.3816 
 
 Surface and Volume Properties
  Accessible surface: 528.08  Positive charged surface: 344.51  Negative charged surface: 183.57  Volume: 286.5
  Hydrophobic surface: 405.816  Hydrophilic surface: 122.264
 
 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:


MMs01921891
IBS-ZINC05092239