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IBS-ZINC01736332

 MMsINC code: MMs01771912
Type: Neutral
Formula: C15H18O4
SMILES:   o1c(ccc1C)C(CCC(O)=O)(C)c1oc(cc1)C
InChI:   InChI=1/C15H18O4/c1-10-4-6-12(18-10)15(3,9-8-14(16)17)13-7-5-11(2)19-13/h4-7H,8-9H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -3.47359  SlogP: 3.66024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22257  Sterimol/B1: 2.46885  Sterimol/B2: 3.07936  Sterimol/B3: 5.68739
  Sterimol/B4: 8.07776  Sterimol/L: 12.5408 
 
 Surface and Volume Properties
  Accessible surface: 506.696  Positive charged surface: 297.341  Negative charged surface: 209.355  Volume: 254.75
  Hydrophobic surface: 387.616  Hydrophilic surface: 119.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01771913
IBS-ZINC01736332