IFLAB-ZINC05258602

MMsINC code: MMs02087671

• Type: Neutral
• Formula: C₁₄H₂₀N₄O₅
• SMILES: OC(=O)C(NCCCN)CC(=O)Nc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1/C14H20N4O5/c1-9-3-4-10(12(7-9)18(22)23)17-13(19)8-11(14(20)21)16-6-2-5-15/h3-4,7,11,16H,2,5-6,8,15H2,1H3,(H,17,19)(H,20,21)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=73.8694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.337 g/mol
• logS: -2.38895
• SlogP: 0.62342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0767117
• Sterimol/B1: 2.81768
• Sterimol/B2: 3.13092
• Sterimol/B3: 4.87638
• Sterimol/B4: 8.16444
• Sterimol/L: 15.0479

Surface and Volume Properties

• Accessible surface: 587.949
• Positive charged surface: 370.202
• Negative charged surface: 217.747
• Volume: 294
• Hydrophobic surface: 328.626
• Hydrophilic surface: 259.323

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1