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PUBCHEM-ZINC04654774

 MMsINC code: MMs03147365
Type: Neutral
Formula: C13H16O4
SMILES:   Oc1ccc(cc1CC=C(C)C)C(O)C(O)=O
InChI:   InChI=1/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.60875  SlogP: 2.11437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118338  Sterimol/B1: 2.04819  Sterimol/B2: 3.16756  Sterimol/B3: 4.84514
  Sterimol/B4: 4.88969  Sterimol/L: 13.8689 
 
 Surface and Volume Properties
  Accessible surface: 455.002  Positive charged surface: 284.875  Negative charged surface: 170.127  Volume: 230.375
  Hydrophobic surface: 283.786  Hydrophilic surface: 171.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03147366
PUBCHEM-ZINC04654774