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PUBCHEM-ZINC03750739

MMsINC code: MMs03069970

Type: Neutral
Formula: C13H18O3
SMILES:   O(C)c1ccc(cc1CC(O)=O)C(C)(C)C
InChI:   InChI=1/C13H18O3/c1-13(2,3)10-5-6-11(16-4)9(7-10)8-12(14)15/h5-7H,8H2,1-4H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -3.48571  SlogP: 2.61977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122647  Sterimol/B1: 3.1702  Sterimol/B2: 3.36335  Sterimol/B3: 3.95997
  Sterimol/B4: 6.05201  Sterimol/L: 11.7846 
 
 Surface and Volume Properties
  Accessible surface: 456.459  Positive charged surface: 323.574  Negative charged surface: 132.884  Volume: 226.625
  Hydrophobic surface: 308.31  Hydrophilic surface: 148.149
 
 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


MMs03069971
PUBCHEM-ZINC03750739