NCID-ZINC05412429

MMsINC code: MMs02460610

• Type: Ionized
• Formula: C₃₁H₄₄N₃O₉+3
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C([NH2+]CC[NH+](C)C)C
• InChI: InChI=1/C31H41N3O9/c1-14-26(35)18(32)11-21(42-14)43-20-13-31(40,15(2)33-9-10-34(3)4)12-17-23(20)30(39)25-24(28(17)37)27(36)16-7-6-8-19(41-5)22(16)29(25)38/h6-8,14-15,18,20-21,26,33,35,37,39-40H,9-13,32H2,1-5H3/p+2/t14-,15+,18+,20+,21-,26-,31-/m0/s1

Potential Energy
Epot(MMFF94)=170.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.705 g/mol
• logS: -3.61966
• SlogP: -2.08503
• Reactive groups: 0

Topological Properties

• Globularity: 0.0616257
• Sterimol/B1: 2.14199
• Sterimol/B2: 2.40971
• Sterimol/B3: 6.14423
• Sterimol/B4: 14.4988
• Sterimol/L: 20.9587

Surface and Volume Properties

• Accessible surface: 905.034
• Positive charged surface: 729.404
• Negative charged surface: 175.63
• Volume: 567.25
• Hydrophobic surface: 586.011
• Hydrophilic surface: 319.023

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 3
• 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