NCID-ZINC05437730

MMsINC code: MMs02462187

• Type: Ionized
• Formula: C₃₁H₄₂N₂O₉+2
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C([NH2+]CCCC)C
• InChI: InChI=1/C31H40N2O9/c1-5-6-10-33-15(3)31(39)12-17-23(20(13-31)42-21-11-18(32)26(34)14(2)41-21)30(38)25-24(28(17)36)27(35)16-8-7-9-19(40-4)22(16)29(25)37/h7-9,14-15,18,20-21,26,33-34,36,38-39H,5-6,10-13,32H2,1-4H3/p+2/t14-,15-,18-,20+,21+,26+,31+/m0/s1

Potential Energy
Epot(MMFF94)=106.094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.682 g/mol
• logS: -4.79036
• SlogP: 0.57057
• Reactive groups: 0

Topological Properties

• Globularity: 0.1024
• Sterimol/B1: 2.18986
• Sterimol/B2: 3.82669
• Sterimol/B3: 5.86978
• Sterimol/B4: 13.7119
• Sterimol/L: 20.5047

Surface and Volume Properties

• Accessible surface: 902.665
• Positive charged surface: 688.121
• Negative charged surface: 214.544
• Volume: 547.125
• Hydrophobic surface: 619.849
• Hydrophilic surface: 282.816

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