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IBS-ZINC00450630

 MMsINC code: MMs01736259
Type: Ionized
Formula: C14H15ClNO3-
SMILES:   Clc1cc(ccc1OCC(C)C)CC(C#N)C(=O)[O-]
InChI:   InChI=1/C14H16ClNO3/c1-9(2)8-19-13-4-3-10(6-12(13)15)5-11(7-16)14(17)18/h3-4,6,9,11H,5,8H2,1-2H3,(H,17,18)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.731 g/mol  logS: -3.32547  SlogP: 1.80695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573521  Sterimol/B1: 2.94019  Sterimol/B2: 3.93164  Sterimol/B3: 3.9986
  Sterimol/B4: 4.68288  Sterimol/L: 15.9915 
 
 Surface and Volume Properties
  Accessible surface: 525.599  Positive charged surface: 268.207  Negative charged surface: 257.392  Volume: 264.375
  Hydrophobic surface: 334.945  Hydrophilic surface: 190.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01736258
IBS-ZINC00450630