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PUBCHEM-ZINC01460247

 MMsINC code: MMs02808611
Type: Neutral
Formula: C13H18O3
SMILES:   O(C(C(O)=O)(C)C)c1ccccc1C(C)C
InChI:   InChI=1/C13H18O3/c1-9(2)10-7-5-6-8-11(10)16-13(3,4)12(14)15/h5-9H,1-4H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -3.27643  SlogP: 3.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18141  Sterimol/B1: 2.56643  Sterimol/B2: 2.90251  Sterimol/B3: 4.85748
  Sterimol/B4: 6.4301  Sterimol/L: 10.9687 
 
 Surface and Volume Properties
  Accessible surface: 439.852  Positive charged surface: 284.288  Negative charged surface: 155.564  Volume: 225.75
  Hydrophobic surface: 293.948  Hydrophilic surface: 145.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02808612
PUBCHEM-ZINC01460247