NCID-ZINC01579837

MMsINC code: MMs02237559

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C19H28N2O5/c1-12(2)10-15(18(23)24)20-17(22)16(13(3)4)21-19(25)26-11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=58.2547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.442 g/mol
• logS: -4.06641
• SlogP: 2.8193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0671575
• Sterimol/B1: 1.98448
• Sterimol/B2: 4.64401
• Sterimol/B3: 5.97703
• Sterimol/B4: 6.29412
• Sterimol/L: 19.0368

Surface and Volume Properties

• Accessible surface: 662.41
• Positive charged surface: 415.331
• Negative charged surface: 247.08
• Volume: 360.75
• Hydrophobic surface: 428.588
• Hydrophilic surface: 233.822

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