NCID-ZINC05432910

MMsINC code: MMs02461651

• Type: Ionized
• Formula: C₃₀H₄₀N₂O₉+2
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C([NH2+]CCC)C
• InChI: InChI=1/C30H38N2O9/c1-5-9-32-14(3)30(38)11-16-22(19(12-30)41-20-10-17(31)25(33)13(2)40-20)29(37)24-23(27(16)35)26(34)15-7-6-8-18(39-4)21(15)28(24)36/h6-8,13-14,17,19-20,25,32-33,35,37-38H,5,9-12,31H2,1-4H3/p+2/t13-,14+,17-,19+,20+,25+,30-/m0/s1

Potential Energy
Epot(MMFF94)=143.395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.655 g/mol
• logS: -4.27514
• SlogP: 0.18047
• Reactive groups: 0

Topological Properties

• Globularity: 0.102484
• Sterimol/B1: 3.04577
• Sterimol/B2: 3.85789
• Sterimol/B3: 5.46273
• Sterimol/B4: 12.3045
• Sterimol/L: 19.7887

Surface and Volume Properties

• Accessible surface: 870.879
• Positive charged surface: 663.764
• Negative charged surface: 207.115
• Volume: 537.25
• Hydrophobic surface: 589.683
• Hydrophilic surface: 281.196

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