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NCID-ZINC01594134

 MMsINC code: MMs02248507
Type: Neutral
Formula: C13H14O4
SMILES:   O(C)c1cc(ccc1OC)\C=C\C=C\C(O)=O
InChI:   InChI=1/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)/b5-3+,6-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -3.09358  SlogP: 2.3578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00730309  Sterimol/B1: 1.969  Sterimol/B2: 2.37334  Sterimol/B3: 2.37936
  Sterimol/B4: 7.58861  Sterimol/L: 15.9614 
 
 Surface and Volume Properties
  Accessible surface: 489.44  Positive charged surface: 319.079  Negative charged surface: 170.362  Volume: 230.5
  Hydrophobic surface: 367.47  Hydrophilic surface: 121.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02248508
NCID-ZINC01594134