IFLAB-ZINC05258406

MMsINC code: MMs02087499

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=72.3353 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: 0.0740043
• Sterimol/B1: 2.31113
• Sterimol/B2: 6.18688
• Sterimol/B3: 6.74954
• Sterimol/B4: 7.454
• Sterimol/L: 18.1211

Surface and Volume Properties

• Accessible surface: 675.835
• Positive charged surface: 446.234
• Negative charged surface: 229.6
• Volume: 348.125
• Hydrophobic surface: 411.312
• Hydrophilic surface: 264.523

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