IFLAB-ZINC05258765

MMsINC code: MMs02087804

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₆
• SMILES: O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(NCCCN(C)C)C(O)=O)cc1
• InChI: InChI=1/C17H26N4O6/c1-4-27-12-6-7-13(15(10-12)21(25)26)19-16(22)11-14(17(23)24)18-8-5-9-20(2)3/h6-7,10,14,18H,4-5,8-9,11H2,1-3H3,(H,19,22)(H,23,24)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=93.4353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.417 g/mol
• logS: -2.49915
• SlogP: 1.3166
• Reactive groups: 0

Topological Properties

• Globularity: 0.0269452
• Sterimol/B1: 2.51542
• Sterimol/B2: 2.56605
• Sterimol/B3: 3.14443
• Sterimol/B4: 10.7999
• Sterimol/L: 16.8728

Surface and Volume Properties

• Accessible surface: 684.363
• Positive charged surface: 482.713
• Negative charged surface: 201.65
• Volume: 356
• Hydrophobic surface: 456.063
• Hydrophilic surface: 228.3

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