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NCID-ZINC01671140

 MMsINC code: MMs02307115
Type: Neutral
Formula: C12H16O3
SMILES:   Oc1ccc(cc1)C(CCC(O)=O)(C)C
InChI:   InChI=1/C12H16O3/c1-12(2,8-7-11(14)15)9-3-5-10(13)6-4-9/h3-6,13H,7-8H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.48138  SlogP: 2.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933377  Sterimol/B1: 2.32635  Sterimol/B2: 2.3956  Sterimol/B3: 4.8508
  Sterimol/B4: 5.78901  Sterimol/L: 13.6437 
 
 Surface and Volume Properties
  Accessible surface: 420.203  Positive charged surface: 256.418  Negative charged surface: 163.785  Volume: 207.75
  Hydrophobic surface: 237.399  Hydrophilic surface: 182.804
 
 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


MMs02307116
NCID-ZINC01671140