BACHEM-ZINC02560749

MMsINC code: MMs00483870

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₅
• SMILES: Oc1ccc(cc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C19H20N2O5/c1-12(20-18(24)14-7-9-15(22)10-8-14)17(23)21-16(19(25)26)11-13-5-3-2-4-6-13/h2-10,12,16,22H,11H2,1H3,(H,20,24)(H,21,23)(H,25,26)/t12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=82.5486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.378 g/mol
• logS: -3.49405
• SlogP: 1.32257
• Reactive groups: 0

Topological Properties

• Globularity: 0.11479
• Sterimol/B1: 2.2017
• Sterimol/B2: 4.41169
• Sterimol/B3: 6.19659
• Sterimol/B4: 7.38672
• Sterimol/L: 16.2478

Surface and Volume Properties

• Accessible surface: 624.051
• Positive charged surface: 351.994
• Negative charged surface: 272.056
• Volume: 334
• Hydrophobic surface: 408.916
• Hydrophilic surface: 215.135

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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