NCID-ZINC05574831

MMsINC code: MMs02477193

• Type: Neutral
• Formula: C₂₇H₃₀N₂O₁₀
• SMILES: O1C(CN)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C27H30N2O10/c1-10(30)27(36)7-12-19(15(8-27)38-17-6-13(29)24(33)16(9-28)39-17)26(35)21-20(23(12)32)22(31)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,13,15-17,24,32-33,35-36H,6-9,28-29H2,1-2H3/t13-,15+,16-,17-,24-,27+/m0/s1

Potential Energy
Epot(MMFF94)=178.069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.541 g/mol
• logS: -3.40365
• SlogP: 0.06317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490337
• Sterimol/B1: 2.0795
• Sterimol/B2: 2.88571
• Sterimol/B3: 5.45033
• Sterimol/B4: 10.3452
• Sterimol/L: 18.7479

Surface and Volume Properties

• Accessible surface: 742.346
• Positive charged surface: 527.11
• Negative charged surface: 215.236
• Volume: 471.125
• Hydrophobic surface: 444.021
• Hydrophilic surface: 298.325

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• 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: 3
• Oprea's lead like rule: 0