IBS-ZINC02120754

MMsINC code: MMs01790137

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1CC23C4C5(C(CC2OC(=O)CC3C(=C)C(O)C14O)C(=CC(=O)C5O)C)C
• InChI: InChI=1/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11+,13-,15-,16-,17+,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=170.784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -1.90925
• SlogP: 0.0863
• Reactive groups: 1

Topological Properties

• Globularity: 0.39553
• Sterimol/B1: 3.9776
• Sterimol/B2: 4.61545
• Sterimol/B3: 4.98976
• Sterimol/B4: 6.4327
• Sterimol/L: 11.1692

Surface and Volume Properties

• Accessible surface: 500.58
• Positive charged surface: 306.111
• Negative charged surface: 194.469
• Volume: 326.75
• Hydrophobic surface: 252.951
• Hydrophilic surface: 247.629

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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