PUBCHEM-ZINC03871393

MMsINC code: MMs03080431

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₅
• SMILES: OCC1N(CCC1)C(=O)C(NC(=O)C(CCCCC)CC(=O)NO)C(C)C
• InChI: InChI=1/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=92.7146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.505 g/mol
• logS: -3.01872
• SlogP: 1.2025
• Reactive groups: 0

Topological Properties

• Globularity: 0.103292
• Sterimol/B1: 2.47788
• Sterimol/B2: 3.98875
• Sterimol/B3: 5.29854
• Sterimol/B4: 10.9178
• Sterimol/L: 17.1248

Surface and Volume Properties

• Accessible surface: 693.336
• Positive charged surface: 513.816
• Negative charged surface: 179.52
• Volume: 384
• Hydrophobic surface: 441.483
• Hydrophilic surface: 251.853

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1