NCID-ZINC05431053

MMsINC code: MMs02460900

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=156.363 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: 0.0787646
• Sterimol/B1: 2.22941
• Sterimol/B2: 3.84252
• Sterimol/B3: 6.69075
• Sterimol/B4: 11.403
• Sterimol/L: 17.2302

Surface and Volume Properties

• Accessible surface: 771.087
• Positive charged surface: 534.525
• Negative charged surface: 236.562
• Volume: 461.5
• Hydrophobic surface: 493.129
• Hydrophilic surface: 277.958

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