NCID-ZINC05440236

MMsINC code: MMs02463205

• Type: Neutral
• Formula: C₃₄H₃₅NO₁₁
• SMILES: O1C(C)C(O)C(NCc2ccccc2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C34H35NO11/c1-16-29(38)20(35-14-17-7-4-3-5-8-17)11-24(45-16)46-22-13-34(43,23(37)15-36)12-19-26(22)33(42)28-27(31(19)40)30(39)18-9-6-10-21(44-2)25(18)32(28)41/h3-10,16,20,22,24,29,35-36,38,40,42-43H,11-15H2,1-2H3/t16-,20+,22-,24-,29-,34-/m0/s1

Potential Energy
Epot(MMFF94)=205.311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 633.65 g/mol
• logS: -5.67308
• SlogP: 2.19427
• Reactive groups: 1

Topological Properties

• Globularity: 0.0747508
• Sterimol/B1: 3.07214
• Sterimol/B2: 4.70822
• Sterimol/B3: 5.48447
• Sterimol/B4: 11.4966
• Sterimol/L: 19.6473

Surface and Volume Properties

• Accessible surface: 916.299
• Positive charged surface: 618.989
• Negative charged surface: 297.31
• Volume: 562.875
• Hydrophobic surface: 613.341
• Hydrophilic surface: 302.958

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