NCID-ZINC05496705

MMsINC code: MMs02468072

• Type: Neutral
• Formula: C₂₂H₂₆O₈
• SMILES: O1C2\C=C(\C=C/C3OC3(CC(OC(=O)\C(=C/COC(=O)C)\C)C2C(=C)C1=O)C)/CO
• InChI: InChI=1/C22H26O8/c1-12(7-8-27-14(3)24)20(25)29-17-10-22(4)18(30-22)6-5-15(11-23)9-16-19(17)13(2)21(26)28-16/h5-7,9,16-19,23H,2,8,10-11H2,1,3-4H3/b6-5-,12-7+,15-9+/t16-,17+,18+,19+,22-/m1/s1

Potential Energy
Epot(MMFF94)=117.08 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.442 g/mol
• logS: -3.54431
• SlogP: 1.5415
• Reactive groups: 1

Topological Properties

• Globularity: 0.0751949
• Sterimol/B1: 3.91124
• Sterimol/B2: 4.3466
• Sterimol/B3: 4.3882
• Sterimol/B4: 7.17199
• Sterimol/L: 19.1318

Surface and Volume Properties

• Accessible surface: 666.266
• Positive charged surface: 408.554
• Negative charged surface: 257.713
• Volume: 387.625
• Hydrophobic surface: 409.684
• Hydrophilic surface: 256.582

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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