NCID-ZINC04761920

MMsINC code: MMs02401507

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(CCC)C(O)=O
• InChI: InChI=1/C19H28N2O5/c1-4-9-15(18(23)24)20-17(22)16(13(3)5-2)21-19(25)26-12-14-10-7-6-8-11-14/h6-8,10-11,13,15-16H,4-5,9,12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t13-,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=57.5448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.442 g/mol
• logS: -4.06641
• SlogP: 2.9634
• Reactive groups: 0

Topological Properties

• Globularity: 0.109824
• Sterimol/B1: 2.38852
• Sterimol/B2: 3.40745
• Sterimol/B3: 6.05349
• Sterimol/B4: 8.2235
• Sterimol/L: 18.0609

Surface and Volume Properties

• Accessible surface: 671.121
• Positive charged surface: 435.931
• Negative charged surface: 235.19
• Volume: 359.625
• Hydrophobic surface: 462.437
• Hydrophilic surface: 208.684

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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