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PUBCHEM-ZINC05159000

 MMsINC code: MMs03214997
Type: Neutral
Formula: C13H16O4
SMILES:   O(C)c1cc(cc(CC=C(C)C)c1O)C(O)=O
InChI:   InChI=1/C13H16O4/c1-8(2)4-5-9-6-10(13(15)16)7-11(17-3)12(9)14/h4,6-7,14H,5H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.86167  SlogP: 2.60767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104422  Sterimol/B1: 2.5511  Sterimol/B2: 4.59804  Sterimol/B3: 4.66536
  Sterimol/B4: 5.09346  Sterimol/L: 12.859 
 
 Surface and Volume Properties
  Accessible surface: 474.015  Positive charged surface: 326.795  Negative charged surface: 147.22  Volume: 234
  Hydrophobic surface: 316.374  Hydrophilic surface: 157.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03214998
PUBCHEM-ZINC05159000