PUBCHEM-ZINC06692735

MMsINC code: MMs03840375

• Type: Neutral
• Formula: C₂₂H₂₈O₅
• SMILES: O(C(=O)C)C1C2(C(CC1OC(=O)C)C1C(CC2)c2c(cc(O)cc2)CC1)C
• InChI: InChI=1/C22H28O5/c1-12(23)26-20-11-19-18-6-4-14-10-15(25)5-7-16(14)17(18)8-9-22(19,3)21(20)27-13(2)24/h5,7,10,17-21,25H,4,6,8-9,11H2,1-3H3/t17-,18+,19-,20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=115.552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.461 g/mol
• logS: -5.05022
• SlogP: 3.72157
• Reactive groups: 0

Topological Properties

• Globularity: 0.278387
• Sterimol/B1: 3.41248
• Sterimol/B2: 3.6432
• Sterimol/B3: 5.80923
• Sterimol/B4: 7.90757
• Sterimol/L: 15.3386

Surface and Volume Properties

• Accessible surface: 609.319
• Positive charged surface: 398.103
• Negative charged surface: 211.216
• Volume: 358.375
• Hydrophobic surface: 478.957
• Hydrophilic surface: 130.362

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