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PUBCHEM-ZINC03623809

 MMsINC code: MMs03025163
Type: Neutral
Formula: C14H17ClO3
SMILES:   Clc1cc(ccc1C(C)(C)C)C(=O)CCC(O)=O
InChI:   InChI=1/C14H17ClO3/c1-14(2,3)10-5-4-9(8-11(10)15)12(16)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.74 g/mol  logS: -3.88989  SlogP: 3.685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467457  Sterimol/B1: 3.12955  Sterimol/B2: 3.62359  Sterimol/B3: 3.62472
  Sterimol/B4: 5.71958  Sterimol/L: 15.6314 
 
 Surface and Volume Properties
  Accessible surface: 487.638  Positive charged surface: 273.251  Negative charged surface: 214.387  Volume: 250.375
  Hydrophobic surface: 303.554  Hydrophilic surface: 184.084
 
 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


MMs03025164
PUBCHEM-ZINC03623809