PUBCHEM-ZINC03870535

MMsINC code: MMs03079692

• Type: Neutral
• Formula: C₂₃H₂₂N₄O₈
• SMILES: O=C1N=C(Nc2c1cc(cc2)CC(C(O)=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=69.8878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.449 g/mol
• logS: -4.09496
• SlogP: 1.02567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0313356
• Sterimol/B1: 2.11719
• Sterimol/B2: 2.49931
• Sterimol/B3: 5.12734
• Sterimol/B4: 7.75541
• Sterimol/L: 21.5499

Surface and Volume Properties

• Accessible surface: 745.691
• Positive charged surface: 438.103
• Negative charged surface: 307.587
• Volume: 413
• Hydrophobic surface: 306.521
• Hydrophilic surface: 439.17

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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: 2
• Oprea's lead like rule: 0