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IBS-ZINC00383210

 MMsINC code: MMs01735516
Type: Neutral
Formula: C15H18O3
SMILES:   O1c2c(ccc(O)c2)C(C)=C(CCC(C)C)C1=O
InChI:   InChI=1/C15H18O3/c1-9(2)4-6-13-10(3)12-7-5-11(16)8-14(12)18-15(13)17/h5,7-9,16H,4,6H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.306 g/mol  logS: -4.81728  SlogP: 3.5209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583811  Sterimol/B1: 2.18323  Sterimol/B2: 2.95572  Sterimol/B3: 3.81415
  Sterimol/B4: 6.43545  Sterimol/L: 15.2017 
 
 Surface and Volume Properties
  Accessible surface: 474.021  Positive charged surface: 287.542  Negative charged surface: 186.479  Volume: 246.5
  Hydrophobic surface: 328.175  Hydrophilic surface: 145.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.