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PUBCHEM-ZINC02019646

 MMsINC code: MMs02855252
Type: Neutral
Formula: C13H18O3
SMILES:   Oc1c(cc(cc1C(C)C)C(O)=O)C(C)C
InChI:   InChI=1/C13H18O3/c1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -3.37415  SlogP: 3.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1585  Sterimol/B1: 2.38667  Sterimol/B2: 3.63424  Sterimol/B3: 4.86434
  Sterimol/B4: 6.62788  Sterimol/L: 11.4703 
 
 Surface and Volume Properties
  Accessible surface: 452.323  Positive charged surface: 301.627  Negative charged surface: 150.696  Volume: 229.25
  Hydrophobic surface: 244.137  Hydrophilic surface: 208.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02855253
PUBCHEM-ZINC02019646