NCID-ZINC05641725

MMsINC code: MMs02482458

• Type: Neutral
• Formula: C₃₀H₃₂O₁₁S
• SMILES: S(C)C1CC(OC(C)C1OC(=O)C)OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C30H32O11S/c1-12-29(40-14(3)32)19(42-5)9-20(39-12)41-18-11-30(37,13(2)31)10-16-22(18)28(36)24-23(26(16)34)25(33)15-7-6-8-17(38-4)21(15)27(24)35/h6-8,12,18-20,29,34,36-37H,9-11H2,1-5H3/t12-,18+,19+,20-,29+,30-/m0/s1

Potential Energy
Epot(MMFF94)=181.705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.641 g/mol
• logS: -5.95809
• SlogP: 3.09947
• Reactive groups: 0

Topological Properties

• Globularity: 0.104825
• Sterimol/B1: 3.12489
• Sterimol/B2: 7.56561
• Sterimol/B3: 7.92216
• Sterimol/B4: 8.26077
• Sterimol/L: 19.631

Surface and Volume Properties

• Accessible surface: 868.106
• Positive charged surface: 550.204
• Negative charged surface: 317.902
• Volume: 527.625
• Hydrophobic surface: 605.205
• Hydrophilic surface: 262.901

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0