NCID-ZINC05663658

MMsINC code: MMs02484486

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1CC23C4C5(C(CC2OC(=O)C=C3C(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/h4,6,9-10,13,15-17,23-25H,5,7H2,1-3H3/t9-,10-,13+,15+,16-,17+,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=195.12 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -2.04428
• SlogP: 0.0863
• Reactive groups: 1

Topological Properties

• Globularity: 0.346018
• Sterimol/B1: 1.969
• Sterimol/B2: 4.68571
• Sterimol/B3: 6.45575
• Sterimol/B4: 6.66764
• Sterimol/L: 11.658

Surface and Volume Properties

• Accessible surface: 512.243
• Positive charged surface: 308.238
• Negative charged surface: 204.004
• Volume: 327.25
• Hydrophobic surface: 259.206
• Hydrophilic surface: 253.037

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