LOPAC-ZINC03920266

MMsINC code: MMs02126078

• Type: Neutral
• Formula: C₂₆H₂₇NO₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O)C(=O)C
• InChI: InChI=1/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

Potential Energy
Epot(MMFF94)=156.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.5 g/mol
• logS: -3.98912
• SlogP: 1.11577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0862509
• Sterimol/B1: 2.86499
• Sterimol/B2: 5.33928
• Sterimol/B3: 6.1499
• Sterimol/B4: 6.52072
• Sterimol/L: 17.9252

Surface and Volume Properties

• Accessible surface: 698.955
• Positive charged surface: 450.609
• Negative charged surface: 248.346
• Volume: 433.75
• Hydrophobic surface: 411.353
• Hydrophilic surface: 287.602

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: 0
• Oprea's lead like rule: 0