NCID-ZINC05492951

MMsINC code: MMs02466392

• Type: Ionized
• Formula: C₂₇H₃₀NO₁₀+
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2OC)C(=O)C
• InChI: InChI=1/C27H29NO10/c1-10-22(31)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)25(34)20-21(26(13)36-3)23(32)12-5-4-6-15(30)18(12)24(20)33/h4-6,10,14,16-17,22,30-31,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17+,22+,27+/m1/s1

Potential Energy
Epot(MMFF94)=118.301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.534 g/mol
• logS: -4.01511
• SlogP: 0.40757
• Reactive groups: 0

Topological Properties

• Globularity: 0.101258
• Sterimol/B1: 2.08515
• Sterimol/B2: 5.24802
• Sterimol/B3: 6.6925
• Sterimol/B4: 10.4171
• Sterimol/L: 17.0916

Surface and Volume Properties

• Accessible surface: 749.386
• Positive charged surface: 514.213
• Negative charged surface: 235.174
• Volume: 465.875
• Hydrophobic surface: 483.783
• Hydrophilic surface: 265.603

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 1
• 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