NCID-ZINC05395622

MMsINC code: MMs02458936

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OCC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C28H31NO10/c1-4-37-16-7-5-6-13-19(16)26(34)22-21(24(13)32)25(33)14-9-28(36,12(3)30)10-17(20(14)27(22)35)39-18-8-15(29)23(31)11(2)38-18/h5-7,11,15,17-18,23,31,33,35-36H,4,8-10,29H2,1-3H3/t11-,15+,17-,18+,23+,28-/m0/s1

Potential Energy
Epot(MMFF94)=179.186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.553 g/mol
• logS: -4.36671
• SlogP: 1.51447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0908731
• Sterimol/B1: 2.19446
• Sterimol/B2: 4.27062
• Sterimol/B3: 4.61539
• Sterimol/B4: 10.9425
• Sterimol/L: 17.1002

Surface and Volume Properties

• Accessible surface: 779.335
• Positive charged surface: 532.203
• Negative charged surface: 247.133
• Volume: 477.625
• Hydrophobic surface: 489.475
• Hydrophilic surface: 289.86

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• 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: 2
• Oprea's lead like rule: 0