NCID-ZINC05395865

MMsINC code: MMs02459215

• Type: Neutral
• Formula: C₂₃H₃₂O₈
• SMILES: O1C2\C=C(/CC\C=C(/CO)\C(OC(=O)C(O)(C)C)C(OC(=O)C(C)C)C2C(=C)C1=O)\C
• InChI: InChI=1/C23H32O8/c1-12(2)20(25)30-19-17-14(4)21(26)29-16(17)10-13(3)8-7-9-15(11-24)18(19)31-22(27)23(5,6)28/h9-10,12,16-19,24,28H,4,7-8,11H2,1-3,5-6H3/b13-10+,15-9-/t16-,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=134.555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.501 g/mol
• logS: -3.77764
• SlogP: 1.9935
• Reactive groups: 0

Topological Properties

• Globularity: 0.387883
• Sterimol/B1: 3.30203
• Sterimol/B2: 5.0514
• Sterimol/B3: 6.6749
• Sterimol/B4: 7.64242
• Sterimol/L: 13.1993

Surface and Volume Properties

• Accessible surface: 617.593
• Positive charged surface: 382.592
• Negative charged surface: 235.001
• Volume: 414.625
• Hydrophobic surface: 336.792
• Hydrophilic surface: 280.801

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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