NCID-ZINC04623656

MMsINC code: MMs02392212

• Type: Neutral
• Formula: C₂₃H₂₄N₄O₉
• SMILES: O(CCC(N)C(O)=O)c1ccc(cc1)/C(=N\O)/C(=O)NC1CN(C(C(O)=O)c2ccc(O)cc2)C1=O
• InChI: InChI=1/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19-/m1/s1

Potential Energy
Epot(MMFF94)=153.602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.464 g/mol
• logS: -3.23414
• SlogP: -0.0003
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964348
• Sterimol/B1: 4.52551
• Sterimol/B2: 4.83172
• Sterimol/B3: 5.66989
• Sterimol/B4: 7.18743
• Sterimol/L: 20.9665

Surface and Volume Properties

• Accessible surface: 810.874
• Positive charged surface: 444.843
• Negative charged surface: 333.399
• Volume: 437.125
• Hydrophobic surface: 368.065
• Hydrophilic surface: 442.809

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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