NCID-ZINC05758896

MMsINC code: MMs02495032

• Type: Neutral
• Formula: C₃₀H₃₄N₂O₁₁
• SMILES: O1C(C)C(O)C(NC(=O)C(N)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C30H34N2O11/c1-11(31)29(39)32-16-8-19(42-12(2)24(16)34)43-18-10-30(40,13(3)33)9-15-21(18)28(38)23-22(26(15)36)25(35)14-6-5-7-17(41-4)20(14)27(23)37/h5-7,11-12,16,18-19,24,34,36,38,40H,8-10,31H2,1-4H3,(H,32,39)/t11-,12+,16-,18-,19+,24-,30+/m1/s1

Potential Energy
Epot(MMFF94)=194.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.605 g/mol
• logS: -4.53928
• SlogP: 0.62907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0957039
• Sterimol/B1: 2.39268
• Sterimol/B2: 7.57438
• Sterimol/B3: 7.67043
• Sterimol/B4: 8.8547
• Sterimol/L: 20.0773

Surface and Volume Properties

• Accessible surface: 857.929
• Positive charged surface: 590.714
• Negative charged surface: 267.214
• Volume: 525.25
• Hydrophobic surface: 516.057
• Hydrophilic surface: 341.872

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0