NCID-ZINC05891234

MMsINC code: MMs02510684

• Type: Ionized
• Formula: C₃₆H₃₈N₂O₆+2
• SMILES: O1c2c3Oc4c1cc1CC[NH2+]C(Cc5cc(-c6cc(CC7[NH+](CCc(c37)c(OC)c2OC)C)ccc6OC)c(O)cc5)c1c4
• InChI: InChI=1/C36H36N2O6/c1-38-12-10-22-32-27(38)16-20-6-8-29(40-2)25(14-20)24-13-19(5-7-28(24)39)15-26-23-18-31-30(17-21(23)9-11-37-26)44-36(34(32)43-31)35(42-4)33(22)41-3/h5-8,13-14,17-18,26-27,37,39H,9-12,15-16H2,1-4H3/p+2/t26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=189.099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.708 g/mol
• logS: -8.288
• SlogP: 4.24518
• Reactive groups: 0

Topological Properties

• Globularity: 0.0867647
• Sterimol/B1: 2.49686
• Sterimol/B2: 4.01755
• Sterimol/B3: 5.50384
• Sterimol/B4: 11.9317
• Sterimol/L: 16.6182

Surface and Volume Properties

• Accessible surface: 820.43
• Positive charged surface: 663.7
• Negative charged surface: 153.156
• Volume: 570.625
• Hydrophobic surface: 710.303
• Hydrophilic surface: 110.127

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

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