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IBS-ZINC00450630

 MMsINC code: MMs01736258
Type: Neutral
Formula: C14H16ClNO3
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)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.739 g/mol  logS: -3.06502  SlogP: 3.14165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564043  Sterimol/B1: 2.43039  Sterimol/B2: 4.04813  Sterimol/B3: 4.22457
  Sterimol/B4: 4.64315  Sterimol/L: 16.3664 
 
 Surface and Volume Properties
  Accessible surface: 516.285  Positive charged surface: 283.14  Negative charged surface: 233.145  Volume: 261.25
  Hydrophobic surface: 321.68  Hydrophilic surface: 194.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01736259
IBS-ZINC00450630