NCID-ZINC04760613

MMsINC code: MMs02401460

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C19H28N2O5/c1-4-5-11-15(17(22)21-16(13(2)3)18(23)24)20-19(25)26-12-14-9-7-6-8-10-14/h6-10,13,15-16H,4-5,11-12H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=53.5352 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: 0.0812503
• Sterimol/B1: 2.41825
• Sterimol/B2: 4.05938
• Sterimol/B3: 4.4121
• Sterimol/B4: 9.67581
• Sterimol/L: 18.2443

Surface and Volume Properties

• Accessible surface: 668.061
• Positive charged surface: 432.927
• Negative charged surface: 235.134
• Volume: 360.125
• Hydrophobic surface: 445.184
• Hydrophilic surface: 222.877

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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