NCID-ZINC05432913

MMsINC code: MMs02461657

• Type: Ionized
• Formula: C₂₉H₃₈N₂O₉+2
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C([NH2+]CC)C
• InChI: InChI=1/C29H36N2O9/c1-5-31-13(3)29(37)10-15-21(18(11-29)40-19-9-16(30)24(32)12(2)39-19)28(36)23-22(26(15)34)25(33)14-7-6-8-17(38-4)20(14)27(23)35/h6-8,12-13,16,18-19,24,31-32,34,36-37H,5,9-11,30H2,1-4H3/p+2/t12-,13-,16-,18+,19+,24+,29-/m0/s1

Potential Energy
Epot(MMFF94)=113.547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.628 g/mol
• logS: -4.07337
• SlogP: -0.20963
• Reactive groups: 0

Topological Properties

• Globularity: 0.10933
• Sterimol/B1: 2.19268
• Sterimol/B2: 2.67585
• Sterimol/B3: 6.81297
• Sterimol/B4: 12.443
• Sterimol/L: 17.4231

Surface and Volume Properties

• Accessible surface: 822.776
• Positive charged surface: 633.01
• Negative charged surface: 189.766
• Volume: 512.25
• Hydrophobic surface: 545.41
• Hydrophilic surface: 277.366

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0