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PUBCHEM-ZINC05379797

 MMsINC code: MMs03252224
Type: Neutral
Formula: C12H15ClO3
SMILES:   Clc1cc(cc(C(O)=O)c1OC)C(C)(C)C
InChI:   InChI=1/C12H15ClO3/c1-12(2,3)7-5-8(11(14)15)10(16-4)9(13)6-7/h5-6H,1-4H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.702 g/mol  logS: -4.15853  SlogP: 3.3443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108459  Sterimol/B1: 2.45509  Sterimol/B2: 4.24167  Sterimol/B3: 4.74055
  Sterimol/B4: 6.21961  Sterimol/L: 12.1188 
 
 Surface and Volume Properties
  Accessible surface: 435.371  Positive charged surface: 265.104  Negative charged surface: 170.267  Volume: 227.625
  Hydrophobic surface: 293.133  Hydrophilic surface: 142.238
 
 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


MMs03252225
PUBCHEM-ZINC05379797