NCID-ZINC04760624

MMsINC code: MMs02401472

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

Potential Energy
Epot(MMFF94)=59.1853 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: 0.0538936
• Sterimol/B1: 2.12717
• Sterimol/B2: 3.62312
• Sterimol/B3: 4.58032
• Sterimol/B4: 9.24524
• Sterimol/L: 19.8189

Surface and Volume Properties

• Accessible surface: 675.912
• Positive charged surface: 443.033
• Negative charged surface: 232.879
• Volume: 360.875
• Hydrophobic surface: 458.522
• Hydrophilic surface: 217.39

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