NCID-ZINC01723606

MMsINC code: MMs02347831

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NC(C)C)cc1)CCC(O)=O
• InChI: InChI=1/C15H20N2O5/c1-9(2)16-11-5-3-10(4-6-11)14(20)17-12(15(21)22)7-8-13(18)19/h3-6,9,12,16H,7-8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=50.992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.334 g/mol
• logS: -2.05726
• SlogP: 1.5547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0601513
• Sterimol/B1: 2.49046
• Sterimol/B2: 4.36944
• Sterimol/B3: 4.70202
• Sterimol/B4: 5.63382
• Sterimol/L: 15.5471

Surface and Volume Properties

• Accessible surface: 570.246
• Positive charged surface: 350.52
• Negative charged surface: 219.726
• Volume: 290.125
• Hydrophobic surface: 296.951
• Hydrophilic surface: 273.295

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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