IFLAB-ZINC05258587

MMsINC code: MMs02087658

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₆
• SMILES: O(C)c1cc([N+](=O)[O-])ccc1NC(=O)CC(NCCN(CC)CC)C(O)=O
• InChI: InChI=1/C17H26N4O6/c1-4-20(5-2)9-8-18-14(17(23)24)11-16(22)19-13-7-6-12(21(25)26)10-15(13)27-3/h6-7,10,14,18H,4-5,8-9,11H2,1-3H3,(H,19,22)(H,23,24)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=106.628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.417 g/mol
• logS: -2.62459
• SlogP: 1.3166
• Reactive groups: 0

Topological Properties

• Globularity: 0.06813
• Sterimol/B1: 2.61411
• Sterimol/B2: 3.05359
• Sterimol/B3: 4.61789
• Sterimol/B4: 10.1053
• Sterimol/L: 17.5214

Surface and Volume Properties

• Accessible surface: 683.784
• Positive charged surface: 462.238
• Negative charged surface: 221.546
• Volume: 353.875
• Hydrophobic surface: 425.364
• Hydrophilic surface: 258.42

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