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IBS-ZINC05054173

 MMsINC code: MMs01919753
Type: Ionized
Formula: C13H15ClNO3+
SMILES:   Clc1cc2c(OC(=O)C=C2C)c(C[NH+](C)C)c1O
InChI:   InChI=1/C13H14ClNO3/c1-7-4-11(16)18-13-8(7)5-10(14)12(17)9(13)6-15(2)3/h4-5,17H,6H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=38.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.72 g/mol  logS: -3.3208  SlogP: 1.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732953  Sterimol/B1: 3.3114  Sterimol/B2: 3.35698  Sterimol/B3: 5.73325
  Sterimol/B4: 5.87014  Sterimol/L: 13.4451 
 
 Surface and Volume Properties
  Accessible surface: 467.058  Positive charged surface: 301.509  Negative charged surface: 165.549  Volume: 244.125
  Hydrophobic surface: 336.393  Hydrophilic surface: 130.665
 
 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:


MMs01919752
IBS-ZINC05054173