NCID-ZINC05492957

MMsINC code: MMs02466402

• Type: Ionized
• Formula: C₂₆H₃₀NO₉+
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)C(c2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C
• InChI: InChI=1/C26H29NO9/c1-9-13(28)8-15(36-16-7-12(27)22(29)10(2)35-16)19-17(9)24(31)20-21(26(19)33)25(32)18-11(23(20)30)5-4-6-14(18)34-3/h4-6,9-10,12-13,15-16,22,28-29,31,33H,7-8,27H2,1-3H3/p+1/t9-,10-,12-,13-,15-,16-,22+/m0/s1

Potential Energy
Epot(MMFF94)=101.881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.524 g/mol
• logS: -3.87817
• SlogP: 1.0094
• Reactive groups: 0

Topological Properties

• Globularity: 0.0476838
• Sterimol/B1: 2.07877
• Sterimol/B2: 2.39973
• Sterimol/B3: 4.8489
• Sterimol/B4: 10.3149
• Sterimol/L: 18.339

Surface and Volume Properties

• Accessible surface: 727.578
• Positive charged surface: 532.943
• Negative charged surface: 194.634
• Volume: 444.375
• Hydrophobic surface: 448.821
• Hydrophilic surface: 278.757

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0