PUBCHEM-ZINC06068009

MMsINC code: MMs03520973

• Type: Neutral
• Formula: C₂₂H₃₀O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(O)C(OC)=O
• InChI: InChI=1/C22H30O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3/t14-,15-,16-,17+,18-,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=203.511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.476 g/mol
• logS: -3.43372
• SlogP: 1.5301
• Reactive groups: 1

Topological Properties

• Globularity: 0.110795
• Sterimol/B1: 2.24957
• Sterimol/B2: 3.91772
• Sterimol/B3: 4.82252
• Sterimol/B4: 4.96286
• Sterimol/L: 17.5357

Surface and Volume Properties

• Accessible surface: 573.339
• Positive charged surface: 397.035
• Negative charged surface: 176.304
• Volume: 364.5
• Hydrophobic surface: 396.736
• Hydrophilic surface: 176.603

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1