NCID-ZINC01579835

MMsINC code: MMs02237557

• 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)=53.8872 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: 0.0775508
• Sterimol/B1: 2.39205
• Sterimol/B2: 3.48588
• Sterimol/B3: 4.57049
• Sterimol/B4: 8.8581
• Sterimol/L: 17.6317

Surface and Volume Properties

• Accessible surface: 673.656
• Positive charged surface: 423.658
• Negative charged surface: 249.998
• Volume: 362.125
• Hydrophobic surface: 443.99
• Hydrophilic surface: 229.666

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