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NCID-ZINC01715575

 MMsINC code: MMs02341406
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)c1ccc(cc1C(C)(C)C)C(O)=O
InChI:   InChI=1/C12H14O4/c1-12(2,3)9-6-7(10(13)14)4-5-8(9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -3.34326  SlogP: 2.3805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115511  Sterimol/B1: 2.05475  Sterimol/B2: 3.39515  Sterimol/B3: 3.64989
  Sterimol/B4: 7.49861  Sterimol/L: 11.667 
 
 Surface and Volume Properties
  Accessible surface: 405.822  Positive charged surface: 245.63  Negative charged surface: 160.191  Volume: 208.625
  Hydrophobic surface: 196.705  Hydrophilic surface: 209.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02341407
NCID-ZINC01715575