IFLAB-ZINC05258405

MMsINC code: MMs02087497

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₅
• SMILES: OC(=O)C(NCCCCCCN)CC(=O)Nc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1/C17H26N4O5/c1-12-6-7-13(21(25)26)10-14(12)20-16(22)11-15(17(23)24)19-9-5-3-2-4-8-18/h6-7,10,15,19H,2-5,8-9,11,18H2,1H3,(H,20,22)(H,23,24)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=71.7239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.418 g/mol
• logS: -2.68081
• SlogP: 1.79372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0235627
• Sterimol/B1: 2.76314
• Sterimol/B2: 2.93043
• Sterimol/B3: 7.01501
• Sterimol/B4: 7.35189
• Sterimol/L: 18.8811

Surface and Volume Properties

• Accessible surface: 667.724
• Positive charged surface: 441.127
• Negative charged surface: 226.596
• Volume: 345.25
• Hydrophobic surface: 400.156
• Hydrophilic surface: 267.568

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: 0