NCID-ZINC05809345

MMsINC code: MMs02499198

• Type: Neutral
• Formula: C₃₀H₃₅NO₁₁
• SMILES: O1C(C)C(O)C(N2CCOCC2)CC1OC1CC(O)(CC)C(O)c2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O
• InChI: InChI=1/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3/t13-,15-,17+,18+,24+,29+,30+/m0/s1

Potential Energy
Epot(MMFF94)=195.086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.606 g/mol
• logS: -4.05144
• SlogP: 1.6023
• Reactive groups: 0

Topological Properties

• Globularity: 0.0408795
• Sterimol/B1: 2.53908
• Sterimol/B2: 3.1164
• Sterimol/B3: 3.91737
• Sterimol/B4: 13.4566
• Sterimol/L: 19.3086

Surface and Volume Properties

• Accessible surface: 817.195
• Positive charged surface: 590.955
• Negative charged surface: 226.239
• Volume: 516.5
• Hydrophobic surface: 522.814
• Hydrophilic surface: 294.381

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