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PUBCHEM-ZINC06069763

 MMsINC code: MMs03522650
Type: Neutral
Formula: C12H18O3
SMILES:   O(C)c1c(C(C)C)c(OC)cc(C)c1O
InChI:   InChI=1/C12H18O3/c1-7(2)10-9(14-4)6-8(3)11(13)12(10)15-5/h6-7,13H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -2.47507  SlogP: 2.84122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169355  Sterimol/B1: 3.28514  Sterimol/B2: 3.90948  Sterimol/B3: 4.96374
  Sterimol/B4: 6.42765  Sterimol/L: 10.9053 
 
 Surface and Volume Properties
  Accessible surface: 430.342  Positive charged surface: 336.898  Negative charged surface: 93.4437  Volume: 220.375
  Hydrophobic surface: 346.709  Hydrophilic surface: 83.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.