NCID-ZINC05700564

MMsINC code: MMs02486753

• Type: Neutral
• Formula: C₂₄H₃₆N₄O₉
• SMILES: O1C(C)C(N(C)C)C(OC(=O)C)C(OC(=O)C)C1OC1CCC(OC1C)N1C=CC(=NC1=O)NC(=O)C
• InChI: InChI=1/C24H36N4O9/c1-12-17(8-9-19(33-12)28-11-10-18(25-14(3)29)26-24(28)32)37-23-22(36-16(5)31)21(35-15(4)30)20(27(6)7)13(2)34-23/h10-13,17,19-23H,8-9H2,1-7H3,(H,25,26,29,32)/t12-,13-,17-,19+,20+,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=170.115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.571 g/mol
• logS: -3.07047
• SlogP: 0.9189
• Reactive groups: 0

Topological Properties

• Globularity: 0.0741352
• Sterimol/B1: 2.27084
• Sterimol/B2: 3.29012
• Sterimol/B3: 6.29513
• Sterimol/B4: 8.15278
• Sterimol/L: 21.7831

Surface and Volume Properties

• Accessible surface: 802.609
• Positive charged surface: 543.274
• Negative charged surface: 259.335
• Volume: 476.625
• Hydrophobic surface: 591.887
• Hydrophilic surface: 210.722

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0