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NCID-ZINC01591953

 MMsINC code: MMs02246520
Type: Neutral
Formula: C13H14O4
SMILES:   O1CC\C(=C/c2cc(OC)c(OC)cc2)\C1=O
InChI:   InChI=1/C13H14O4/c1-15-11-4-3-9(8-12(11)16-2)7-10-5-6-17-13(10)14/h3-4,7-8H,5-6H2,1-2H3/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -2.41354  SlogP: 2.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459619  Sterimol/B1: 2.95821  Sterimol/B2: 3.21177  Sterimol/B3: 4.2685
  Sterimol/B4: 5.71285  Sterimol/L: 13.6525 
 
 Surface and Volume Properties
  Accessible surface: 438.375  Positive charged surface: 317.279  Negative charged surface: 121.096  Volume: 222.625
  Hydrophobic surface: 351.475  Hydrophilic surface: 86.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.