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PUBCHEM-ZINC05566258

 MMsINC code: MMs03308570
Type: Neutral
Formula: C20H26O5
SMILES:   O1C2C3C(C)(C(OC(=O)\C(=C/C)\C)CC=C3C)C(O)CC2C(=C)C1=O
InChI:   InChI=1/C20H26O5/c1-6-10(2)18(22)24-15-8-7-11(3)16-17-13(12(4)19(23)25-17)9-14(21)20(15,16)5/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-/t13-,14+,15+,16+,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -2.71123  SlogP: 2.6993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116274  Sterimol/B1: 2.2469  Sterimol/B2: 5.36744  Sterimol/B3: 5.45814
  Sterimol/B4: 5.47612  Sterimol/L: 16.0445 
 
 Surface and Volume Properties
  Accessible surface: 578.04  Positive charged surface: 361.092  Negative charged surface: 216.948  Volume: 337.625
  Hydrophobic surface: 395.84  Hydrophilic surface: 182.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.