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PUBCHEM-ZINC05761000

 MMsINC code: MMs03374228
Type: Neutral
Formula: C13H15ClO4
SMILES:   Clc1cc(ccc1OC(C)C)C(=O)CCC(O)=O
InChI:   InChI=1/C13H15ClO4/c1-8(2)18-12-5-3-9(7-10(12)14)11(15)4-6-13(16)17/h3,5,7-8H,4,6H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.712 g/mol  logS: -2.88856  SlogP: 3.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295086  Sterimol/B1: 2.38703  Sterimol/B2: 4.01518  Sterimol/B3: 4.42681
  Sterimol/B4: 4.52218  Sterimol/L: 16.711 
 
 Surface and Volume Properties
  Accessible surface: 505.544  Positive charged surface: 285.67  Negative charged surface: 219.874  Volume: 246.25
  Hydrophobic surface: 333.303  Hydrophilic surface: 172.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03374229
PUBCHEM-ZINC05761000