NCID-ZINC05049212

MMsINC code: MMs02433074

• Type: Neutral
• Formula: C₂₇H₂₉NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15+,17+,22+,27+/m1/s1

Potential Energy
Epot(MMFF94)=175.842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.525 g/mol
• logS: -3.8296
• SlogP: 0.09677
• Reactive groups: 1

Topological Properties

• Globularity: 0.0658859
• Sterimol/B1: 3.47226
• Sterimol/B2: 5.20273
• Sterimol/B3: 6.3178
• Sterimol/B4: 6.92705
• Sterimol/L: 18.7261

Surface and Volume Properties

• Accessible surface: 755.18
• Positive charged surface: 538.245
• Negative charged surface: 216.934
• Volume: 469.375
• Hydrophobic surface: 426.284
• Hydrophilic surface: 328.896

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