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NCID-ZINC01651954

 MMsINC code: MMs02291237
Type: Neutral
Formula: C12H14O4
SMILES:   O(C)c1cc(cc(OC)c1\C=C\C(O)=O)C
InChI:   InChI=1/C12H14O4/c1-8-6-10(15-2)9(4-5-12(13)14)11(7-8)16-3/h4-7H,1-3H3,(H,13,14)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.43478  SlogP: 2.11002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487698  Sterimol/B1: 2.3917  Sterimol/B2: 2.99186  Sterimol/B3: 4.28328
  Sterimol/B4: 7.07154  Sterimol/L: 12.9113 
 
 Surface and Volume Properties
  Accessible surface: 455.193  Positive charged surface: 329.009  Negative charged surface: 126.184  Volume: 215.375
  Hydrophobic surface: 345.594  Hydrophilic surface: 109.599
 
 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


MMs02291238
NCID-ZINC01651954