NCID-ZINC05202309

MMsINC code: MMs02447918

• Type: Neutral
• Formula: C₂₇H₃₁NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)C
• InChI: InChI=1/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14+,16-,17-,22-,27-/m0/s1

Potential Energy
Epot(MMFF94)=173.199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.542 g/mol
• logS: -3.82546
• SlogP: 0.91617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0660535
• Sterimol/B1: 2.38557
• Sterimol/B2: 3.43376
• Sterimol/B3: 6.17775
• Sterimol/B4: 9.99912
• Sterimol/L: 18.0575

Surface and Volume Properties

• Accessible surface: 755.914
• Positive charged surface: 546.467
• Negative charged surface: 209.446
• Volume: 464.75
• Hydrophobic surface: 452.007
• Hydrophilic surface: 303.907

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• 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