NCID-ZINC05432925

MMsINC code: MMs02461679

• Type: Ionized
• Formula: C₃₃H₄₆N₂O₁₀+2
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C([NH2+]CCCCCCO)C
• InChI: InChI=1/C33H44N2O10/c1-16-28(37)20(34)13-23(44-16)45-22-15-33(42,17(2)35-11-6-4-5-7-12-36)14-19-25(22)32(41)27-26(30(19)39)29(38)18-9-8-10-21(43-3)24(18)31(27)40/h8-10,16-17,20,22-23,28,35-37,39,41-42H,4-7,11-15,34H2,1-3H3/p+2/t16-,17+,20+,22+,23-,28+,33-/m0/s1

Potential Energy
Epot(MMFF94)=119.56 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 630.735 g/mol
• logS: -4.3507
• SlogP: 0.32317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0449273
• Sterimol/B1: 2.12857
• Sterimol/B2: 2.15784
• Sterimol/B3: 5.77819
• Sterimol/B4: 14.8893
• Sterimol/L: 21.997

Surface and Volume Properties

• Accessible surface: 970.226
• Positive charged surface: 760.961
• Negative charged surface: 209.265
• Volume: 589.875
• Hydrophobic surface: 643.61
• Hydrophilic surface: 326.616

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• 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