ASINEX-ZINC04891522

MMsINC code: MMs00395950

• Type: Ionized
• Formula: C₂₀H₂₀N₃O₇-
• SMILES: o1cccc1C(=O)N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)NCCCCCC(=O)[O-]
• InChI: InChI=1/C20H21N3O7/c24-18(25)9-2-1-3-10-21-19(26)16(22-20(27)17-8-5-11-30-17)13-14-6-4-7-15(12-14)23(28)29/h4-8,11-13H,1-3,9-10H2,(H,21,26)(H,22,27)(H,24,25)/p-1/b16-13-

Potential Energy
Epot(MMFF94)=53.1881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.394 g/mol
• logS: -5.32817
• SlogP: 1.3852
• Reactive groups: 0

Topological Properties

• Globularity: 0.0486233
• Sterimol/B1: 2.88187
• Sterimol/B2: 4.71775
• Sterimol/B3: 5.53699
• Sterimol/B4: 7.93158
• Sterimol/L: 20.654

Surface and Volume Properties

• Accessible surface: 711.039
• Positive charged surface: 372.002
• Negative charged surface: 339.037
• Volume: 374
• Hydrophobic surface: 459.036
• Hydrophilic surface: 252.003

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0