NCID-ZINC05371807

MMsINC code: MMs02456207

• Type: Neutral
• Formula: C₂₇H₃₁NO₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)CC
• InChI: InChI=1/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14+,16-,17-,22+,27-/m0/s1

Potential Energy
Epot(MMFF94)=161.466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.543 g/mol
• logS: -4.22977
• SlogP: 1.94537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0643491
• Sterimol/B1: 2.31791
• Sterimol/B2: 3.63141
• Sterimol/B3: 4.90607
• Sterimol/B4: 11.5994
• Sterimol/L: 18.4934

Surface and Volume Properties

• Accessible surface: 748.684
• Positive charged surface: 549.901
• Negative charged surface: 198.783
• Volume: 456.625
• Hydrophobic surface: 471.984
• Hydrophilic surface: 276.7

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0