NCID-ZINC05574575

MMsINC code: MMs02477093

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(cc(C)c(c3)C)C1=O)c2O)C(=O)CO
• InChI: InChI=1/C28H31NO10/c1-10-4-13-14(5-11(10)2)25(34)22-21(24(13)33)26(35)15-7-28(37,18(31)9-30)8-17(20(15)27(22)36)39-19-6-16(29)23(32)12(3)38-19/h4-5,12,16-17,19,23,30,32,35-37H,6-9,29H2,1-3H3/t12-,16-,17-,19+,23+,28-/m0/s1

Potential Energy
Epot(MMFF94)=171.584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.553 g/mol
• logS: -4.72706
• SlogP: 0.70501
• Reactive groups: 1

Topological Properties

• Globularity: 0.0861598
• Sterimol/B1: 4.12205
• Sterimol/B2: 4.72373
• Sterimol/B3: 5.62344
• Sterimol/B4: 7.15724
• Sterimol/L: 17.4467

Surface and Volume Properties

• Accessible surface: 771.6
• Positive charged surface: 524.512
• Negative charged surface: 247.088
• Volume: 478.75
• Hydrophobic surface: 449.539
• Hydrophilic surface: 322.061

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 3
• Oprea's lead like rule: 0