PUBCHEM-ZINC05889021

MMsINC code: MMs03430692

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₅
• SMILES: Oc1cccc(C(=O)N(O)CC(=O)N2CCCC2C(=O)NC(C)(C)C)c1C
• InChI: InChI=1/C19H27N3O5/c1-12-13(7-5-9-15(12)23)18(26)22(27)11-16(24)21-10-6-8-14(21)17(25)20-19(2,3)4/h5,7,9,14,23,27H,6,8,10-11H2,1-4H3,(H,20,25)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=140.011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.441 g/mol
• logS: -2.90608
• SlogP: 1.43772
• Reactive groups: 0

Topological Properties

• Globularity: 0.116554
• Sterimol/B1: 2.40943
• Sterimol/B2: 4.75693
• Sterimol/B3: 5.71022
• Sterimol/B4: 6.91613
• Sterimol/L: 14.9635

Surface and Volume Properties

• Accessible surface: 636.34
• Positive charged surface: 446.531
• Negative charged surface: 189.808
• Volume: 361.875
• Hydrophobic surface: 451.519
• Hydrophilic surface: 184.821

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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