NCID-ZINC05496081

MMsINC code: MMs02467511

• Type: Neutral
• Formula: C₃₀H₃₄N₂O₁₀
• SMILES: O1C(C)C(O)C(\N=C/N(C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C30H34N2O10/c1-13-25(34)17(31-12-32(3)4)9-20(41-13)42-19-11-30(39,14(2)33)10-16-22(19)29(38)24-23(27(16)36)26(35)15-7-6-8-18(40-5)21(15)28(24)37/h6-8,12-13,17,19-20,25,34,36,38-39H,9-11H2,1-5H3/b31-12-/t13-,17+,19+,20-,25+,30-/m0/s1

Potential Energy
Epot(MMFF94)=2.41472e+08 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.606 g/mol
• logS: -4.40577
• SlogP: 1.75557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0768256
• Sterimol/B1: 2.16086
• Sterimol/B2: 6.87358
• Sterimol/B3: 7.22778
• Sterimol/B4: 8.78757
• Sterimol/L: 20.6185

Surface and Volume Properties

• Accessible surface: 837.387
• Positive charged surface: 620.519
• Negative charged surface: 216.868
• Volume: 519.625
• Hydrophobic surface: 578.149
• Hydrophilic surface: 259.238

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• 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