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PUBCHEM-ZINC02546355

 MMsINC code: MMs02898675
Type: Neutral
Formula: C14H16O4
SMILES:   OC(=O)C\C(=C\c1ccc(cc1)C(C)C)\C(O)=O
InChI:   InChI=1/C14H16O4/c1-9(2)11-5-3-10(4-6-11)7-12(14(17)18)8-13(15)16/h3-7,9H,8H2,1-2H3,(H,15,16)(H,17,18)/b12-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.278 g/mol  logS: -3.25181  SlogP: 2.7527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783319  Sterimol/B1: 1.99876  Sterimol/B2: 3.96219  Sterimol/B3: 4.28044
  Sterimol/B4: 4.64825  Sterimol/L: 15.1617 
 
 Surface and Volume Properties
  Accessible surface: 481.992  Positive charged surface: 312.014  Negative charged surface: 169.977  Volume: 239.625
  Hydrophobic surface: 281.74  Hydrophilic surface: 200.252
 
 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


MMs02898676
PUBCHEM-ZINC02546355