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PUBCHEM-ZINC03623810

 MMsINC code: MMs03025165
Type: Neutral
Formula: C13H15ClO3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.713 g/mol  logS: -3.37467  SlogP: 3.5109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475569  Sterimol/B1: 2.37396  Sterimol/B2: 4.09748  Sterimol/B3: 4.84866
  Sterimol/B4: 4.87398  Sterimol/L: 15.5405 
 
 Surface and Volume Properties
  Accessible surface: 471.227  Positive charged surface: 259.805  Negative charged surface: 211.422  Volume: 238.875
  Hydrophobic surface: 303.464  Hydrophilic surface: 167.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03025166
PUBCHEM-ZINC03623810