PUBCHEM-ZINC03871391

MMsINC code: MMs03080429

• 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)=89.5281 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: 0.150151
• Sterimol/B1: 2.54038
• Sterimol/B2: 4.95599
• Sterimol/B3: 4.96909
• Sterimol/B4: 11.1254
• Sterimol/L: 16.7346

Surface and Volume Properties

• Accessible surface: 694.105
• Positive charged surface: 519.545
• Negative charged surface: 174.56
• Volume: 386.5
• Hydrophobic surface: 439.74
• Hydrophilic surface: 254.365

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