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IBS-ZINC02294379

 MMsINC code: MMs01825846
Type: Neutral
Formula: C14H14O4
SMILES:   OC(=O)c1c(cc(cc1C1CC1)C(O)=O)C1CC1
InChI:   InChI=1/C14H14O4/c15-13(16)9-5-10(7-1-2-7)12(14(17)18)11(6-9)8-3-4-8/h5-8H,1-4H2,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -4.12832  SlogP: 2.8378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832213  Sterimol/B1: 3.04706  Sterimol/B2: 3.19318  Sterimol/B3: 4.91692
  Sterimol/B4: 6.61226  Sterimol/L: 11.9543 
 
 Surface and Volume Properties
  Accessible surface: 461.226  Positive charged surface: 259.862  Negative charged surface: 201.364  Volume: 233.375
  Hydrophobic surface: 206.892  Hydrophilic surface: 254.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01825847
IBS-ZINC02294379