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PUBCHEM-ZINC05664858

 MMsINC code: MMs03339791
Type: Neutral
Formula: C14H16O4
SMILES:   O(C)c1cc(OC)ccc1\C=C\C(=C/C(O)=O)\C
InChI:   InChI=1/C14H16O4/c1-10(8-14(15)16)4-5-11-6-7-12(17-2)9-13(11)18-3/h4-9H,1-3H3,(H,15,16)/b5-4+,10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.278 g/mol  logS: -3.11053  SlogP: 2.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108583  Sterimol/B1: 2.32409  Sterimol/B2: 2.50503  Sterimol/B3: 4.67891
  Sterimol/B4: 5.42608  Sterimol/L: 16.0877 
 
 Surface and Volume Properties
  Accessible surface: 488.999  Positive charged surface: 333.68  Negative charged surface: 155.319  Volume: 244.5
  Hydrophobic surface: 384.957  Hydrophilic surface: 104.042
 
 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


MMs03339792
PUBCHEM-ZINC05664858