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CHEMBRIDGE-ZINC00615063

 MMsINC code: MMs00634220
Type: Neutral
Formula: C20H24O4
SMILES:   O1c2c(C(=CC1=O)C)c(OCC=C(C)C)cc(OCC=C(C)C)c2
InChI:   InChI=1/C20H24O4/c1-13(2)6-8-22-16-11-17(23-9-7-14(3)4)20-15(5)10-19(21)24-18(20)12-16/h6-7,10-12H,8-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.408 g/mol  logS: -5.51622  SlogP: 4.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338407  Sterimol/B1: 3.03269  Sterimol/B2: 3.38754  Sterimol/B3: 5.05128
  Sterimol/B4: 8.42861  Sterimol/L: 16.8397 
 
 Surface and Volume Properties
  Accessible surface: 632.778  Positive charged surface: 397.616  Negative charged surface: 235.162  Volume: 334.375
  Hydrophobic surface: 522.227  Hydrophilic surface: 110.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.