NCID-ZINC05412539

MMsINC code: MMs02460649

• Type: Ionized
• Formula: C₂₈H₃₆N₂O₉+2
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C([NH2+]C)C
• InChI: InChI=1/C28H34N2O9/c1-11-23(31)15(29)8-18(38-11)39-17-10-28(36,12(2)30-3)9-14-20(17)27(35)22-21(25(14)33)24(32)13-6-5-7-16(37-4)19(13)26(22)34/h5-7,11-12,15,17-18,23,30-31,33,35-36H,8-10,29H2,1-4H3/p+2/t11-,12-,15-,17-,18+,23+,28+/m1/s1

Potential Energy
Epot(MMFF94)=119.175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.601 g/mol
• logS: -3.74616
• SlogP: -0.59973
• Reactive groups: 0

Topological Properties

• Globularity: 0.134266
• Sterimol/B1: 2.15503
• Sterimol/B2: 4.50191
• Sterimol/B3: 6.90586
• Sterimol/B4: 11.0439
• Sterimol/L: 17.1122

Surface and Volume Properties

• Accessible surface: 796.143
• Positive charged surface: 622.143
• Negative charged surface: 173.999
• Volume: 499.5
• Hydrophobic surface: 511.234
• Hydrophilic surface: 284.909

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