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CHEMBRIDGE-ZINC04749286

 MMsINC code: MMs00783166
Type: Neutral
Formula: C14H14O5
SMILES:   O1c2c(C(C)=C(CC(O)=O)C1=O)c(OC)cc(c2)C
InChI:   InChI=1/C14H14O5/c1-7-4-10(18-3)13-8(2)9(6-12(15)16)14(17)19-11(13)5-7/h4-5H,6H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -3.51305  SlogP: 2.17082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055098  Sterimol/B1: 3.00913  Sterimol/B2: 3.13215  Sterimol/B3: 3.20424
  Sterimol/B4: 7.00775  Sterimol/L: 13.7375 
 
 Surface and Volume Properties
  Accessible surface: 464.13  Positive charged surface: 305.949  Negative charged surface: 158.181  Volume: 238.875
  Hydrophobic surface: 319.759  Hydrophilic surface: 144.371
 
 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


MMs00783167
CHEMBRIDGE-ZINC04749286