NCID-ZINC04621678

MMsINC code: MMs02392128

• Type: Neutral
• Formula: C₂₁H₂₅N₇O₈
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)CC(O)=O)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H25N7O8/c22-21-26-17-16(19(34)27-21)28(9-15(31)32)12(8-24-17)7-23-11-3-1-10(2-4-11)18(33)25-13(20(35)36)5-6-14(29)30/h1-4,12-13,23H,5-9H2,(H,25,33)(H,29,30)(H,31,32)(H,35,36)(H4,22,24,26,27,34)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=112.6 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.472 g/mol
• logS: -2.65593
• SlogP: -1.8817
• Reactive groups: 0

Topological Properties

• Globularity: 0.108156
• Sterimol/B1: 2.49103
• Sterimol/B2: 3.78576
• Sterimol/B3: 6.95921
• Sterimol/B4: 7.06772
• Sterimol/L: 18.8464

Surface and Volume Properties

• Accessible surface: 773.036
• Positive charged surface: 500.007
• Negative charged surface: 273.029
• Volume: 430.75
• Hydrophobic surface: 272.21
• Hydrophilic surface: 500.826

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0