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PUBCHEM-ZINC05355599

MMsINC code: MMs03246850

Type: Neutral
Formula: C17H18O3
SMILES:   Oc1ccc(cc1C(O)=O)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H18O3/c1-17(2,3)13-7-4-11(5-8-13)12-6-9-15(18)14(10-12)16(19)20/h4-10,18H,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.328 g/mol  logS: -5.43829  SlogP: 4.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373232  Sterimol/B1: 2.3738  Sterimol/B2: 3.96447  Sterimol/B3: 4.87491
  Sterimol/B4: 5.37749  Sterimol/L: 14.9463 
 
 Surface and Volume Properties
  Accessible surface: 508.194  Positive charged surface: 290.174  Negative charged surface: 206.949  Volume: 269.875
  Hydrophobic surface: 321.631  Hydrophilic surface: 186.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03246851
PUBCHEM-ZINC05355599