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PUBCHEM-ZINC05179146

 MMsINC code: MMs03221296
Type: Neutral
Formula: C19H20O5
SMILES:   O1c2c(CC1C(OC(=O)\C(=C/C)\C)(C)C)c1OC(=O)C=Cc1cc2
InChI:   InChI=1/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -4.91142  SlogP: 3.21027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530651  Sterimol/B1: 2.3766  Sterimol/B2: 4.59035  Sterimol/B3: 4.72868
  Sterimol/B4: 5.54426  Sterimol/L: 16.874 
 
 Surface and Volume Properties
  Accessible surface: 572.352  Positive charged surface: 344.221  Negative charged surface: 228.131  Volume: 311.75
  Hydrophobic surface: 448.411  Hydrophilic surface: 123.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.