IFLAB-ZINC04280082

MMsINC code: MMs02035968

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₆
• SMILES: O1CCN(CC1)CCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1)C(O)=O
• InChI: InChI=1/C17H24N4O6/c22-16(19-13-3-1-4-14(11-13)21(25)26)12-15(17(23)24)18-5-2-6-20-7-9-27-10-8-20/h1,3-4,11,15,18H,2,5-10,12H2,(H,19,22)(H,23,24)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=97.8791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.401 g/mol
• logS: -2.41304
• SlogP: 0.6885
• Reactive groups: 0

Topological Properties

• Globularity: 0.0320395
• Sterimol/B1: 2.78121
• Sterimol/B2: 3.24718
• Sterimol/B3: 3.37346
• Sterimol/B4: 10.3059
• Sterimol/L: 19.1038

Surface and Volume Properties

• Accessible surface: 659.05
• Positive charged surface: 443.355
• Negative charged surface: 215.695
• Volume: 347.125
• Hydrophobic surface: 431.048
• Hydrophilic surface: 228.002

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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