NCID-ZINC05664748

MMsINC code: MMs02485357

• Type: Neutral
• Formula: C₂₁H₂₄O₈
• SMILES: O1C23C(C(C)(C(OC(=O)C)C=C2)C1=O)C(C12CC(CCC13)(CO)C(=O)C2)C(O)=O
• InChI: InChI=1/C21H24O8/c1-10(23)28-13-4-6-21-11-3-5-19(9-22)8-20(11,7-12(19)24)14(16(25)26)15(21)18(13,2)17(27)29-21/h4,6,11,13-15,22H,3,5,7-9H2,1-2H3,(H,25,26)/t11-,13+,14-,15-,18+,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=196.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.415 g/mol
• logS: -1.72546
• SlogP: 0.8584
• Reactive groups: 0

Topological Properties

• Globularity: 0.147397
• Sterimol/B1: 2.38648
• Sterimol/B2: 3.05735
• Sterimol/B3: 5.46905
• Sterimol/B4: 7.02399
• Sterimol/L: 16.3111

Surface and Volume Properties

• Accessible surface: 567.601
• Positive charged surface: 363.842
• Negative charged surface: 203.759
• Volume: 344.875
• Hydrophobic surface: 306.577
• Hydrophilic surface: 261.024

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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