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NCID-ZINC01765759

 MMsINC code: MMs02369610
Type: Neutral
Formula: C12H16O3
SMILES:   O(C)c1cc(ccc1)C(CC(O)=O)(C)C
InChI:   InChI=1/C12H16O3/c1-12(2,8-11(13)14)9-5-4-6-10(7-9)15-3/h4-7H,8H2,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.37849  SlogP: 2.4475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792867  Sterimol/B1: 2.33216  Sterimol/B2: 2.37528  Sterimol/B3: 4.87395
  Sterimol/B4: 5.72914  Sterimol/L: 13.9539 
 
 Surface and Volume Properties
  Accessible surface: 417.951  Positive charged surface: 283.562  Negative charged surface: 134.389  Volume: 209.75
  Hydrophobic surface: 291.97  Hydrophilic surface: 125.981
 
 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


MMs02369611
NCID-ZINC01765759