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CHEMBRIDGE-ZINC04046685

 MMsINC code: MMs00760781
Type: Neutral
Formula: C14H14O5
SMILES:   O1c2c(ccc(OC)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C14H14O5/c1-7-9-4-5-11(18-3)8(2)13(9)19-14(17)10(7)6-12(15)16/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)=69.3579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -3.1996  SlogP: 2.17082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479665  Sterimol/B1: 2.16152  Sterimol/B2: 2.38851  Sterimol/B3: 3.83607
  Sterimol/B4: 6.76502  Sterimol/L: 14.9259 
 
 Surface and Volume Properties
  Accessible surface: 464.88  Positive charged surface: 308.504  Negative charged surface: 156.375  Volume: 237.875
  Hydrophobic surface: 324.9  Hydrophilic surface: 139.98
 
 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


MMs00760782
CHEMBRIDGE-ZINC04046685