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PUBCHEM-ZINC04202639

 MMsINC code: MMs03098936
Type: Neutral
Formula: C12H16O3
SMILES:   Oc1cc(C)c(CC(C(O)=O)C)c(c1)C
InChI:   InChI=1/C12H16O3/c1-7-4-10(13)5-8(2)11(7)6-9(3)12(14)15/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.08533  SlogP: 2.27221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120848  Sterimol/B1: 2.2546  Sterimol/B2: 2.36954  Sterimol/B3: 4.00906
  Sterimol/B4: 7.12375  Sterimol/L: 12.8412 
 
 Surface and Volume Properties
  Accessible surface: 409.59  Positive charged surface: 248.637  Negative charged surface: 160.953  Volume: 207.625
  Hydrophobic surface: 254.917  Hydrophilic surface: 154.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03098937
PUBCHEM-ZINC04202639