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NCID-ZINC01765778

 MMsINC code: MMs02369624
Type: Neutral
Formula: C13H18O4
SMILES:   O(C)c1cc(ccc1OC)C(CC(O)=O)(C)C
InChI:   InChI=1/C13H18O4/c1-13(2,8-12(14)15)9-5-6-10(16-3)11(7-9)17-4/h5-7H,8H2,1-4H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.283 g/mol  logS: -2.42887  SlogP: 2.4561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808079  Sterimol/B1: 2.37503  Sterimol/B2: 4.41832  Sterimol/B3: 4.8742
  Sterimol/B4: 5.04579  Sterimol/L: 13.8925 
 
 Surface and Volume Properties
  Accessible surface: 458.331  Positive charged surface: 338.738  Negative charged surface: 119.593  Volume: 234.5
  Hydrophobic surface: 324.066  Hydrophilic surface: 134.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02369625
NCID-ZINC01765778