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CHEMBRIDGE-ZINC04046645

 MMsINC code: MMs00760760
Type: Neutral
Formula: C18H20O5
SMILES:   O1c2c(ccc(OCC=C(C)C)c2)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C18H20O5/c1-11(2)8-9-22-13-4-5-14-12(3)15(6-7-17(19)20)18(21)23-16(14)10-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.353 g/mol  logS: -4.07808  SlogP: 3.5889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243916  Sterimol/B1: 2.10004  Sterimol/B2: 2.91809  Sterimol/B3: 3.35224
  Sterimol/B4: 6.34972  Sterimol/L: 19.8674 
 
 Surface and Volume Properties
  Accessible surface: 580.454  Positive charged surface: 342.548  Negative charged surface: 237.906  Volume: 304.5
  Hydrophobic surface: 400.257  Hydrophilic surface: 180.197
 
 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


MMs00760761
CHEMBRIDGE-ZINC04046645