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ASINEX-ZINC01459712

 MMsINC code: MMs00254915
Type: Neutral
Formula: C12H16O3
SMILES:   O(C(C(O)=O)(C)C)c1cccc(C)c1C
InChI:   InChI=1/C12H16O3/c1-8-6-5-7-10(9(8)2)15-12(3,4)11(13)14/h5-7H,1-4H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.71991  SlogP: 2.54544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113948  Sterimol/B1: 3.53713  Sterimol/B2: 3.72648  Sterimol/B3: 3.88569
  Sterimol/B4: 4.89252  Sterimol/L: 11.7862 
 
 Surface and Volume Properties
  Accessible surface: 417.816  Positive charged surface: 259.042  Negative charged surface: 158.774  Volume: 209.625
  Hydrophobic surface: 308.768  Hydrophilic surface: 109.048
 
 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


MMs00254916
ASINEX-ZINC01459712