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PUBCHEM-ZINC03623810

 MMsINC code: MMs03025166
Type: Ionized
Formula: C13H14ClO3-
SMILES:   Clc1cc(ccc1C(C)C)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C13H15ClO3/c1-8(2)10-4-3-9(7-11(10)14)12(15)5-6-13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.705 g/mol  logS: -3.63512  SlogP: 2.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054359  Sterimol/B1: 2.39326  Sterimol/B2: 3.99902  Sterimol/B3: 4.90513
  Sterimol/B4: 4.94827  Sterimol/L: 15.4755 
 
 Surface and Volume Properties
  Accessible surface: 471.248  Positive charged surface: 240.349  Negative charged surface: 230.898  Volume: 237.625
  Hydrophobic surface: 306.667  Hydrophilic surface: 164.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03025165
PUBCHEM-ZINC03623810