NCID-ZINC05431051

MMsINC code: MMs02460898

• Type: Neutral
• Formula: C₂₇H₂₉NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C1OC1
• InChI: InChI=1/C27H29NO10/c1-10-22(29)13(28)6-17(37-10)38-15-8-27(34,16-9-36-16)7-12-19(15)26(33)21-20(24(12)31)23(30)11-4-3-5-14(35-2)18(11)25(21)32/h3-5,10,13,15-17,22,29,31,33-34H,6-9,28H2,1-2H3/t10-,13+,15+,16-,17-,22-,27-/m0/s1

Potential Energy
Epot(MMFF94)=166.367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.526 g/mol
• logS: -3.99227
• SlogP: 0.93417
• Reactive groups: 1

Topological Properties

• Globularity: 0.0583962
• Sterimol/B1: 2.27805
• Sterimol/B2: 5.16286
• Sterimol/B3: 5.50008
• Sterimol/B4: 9.59719
• Sterimol/L: 17.3076

Surface and Volume Properties

• Accessible surface: 751.611
• Positive charged surface: 528.366
• Negative charged surface: 223.245
• Volume: 459.5
• Hydrophobic surface: 469.782
• Hydrophilic surface: 281.829

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 2
• Oprea's lead like rule: 0