NIH-ZINC01059298

MMsINC code: MMs02522632

• Type: Neutral
• Formula: C₁₉H₁₈N₂O₅
• SMILES: O1CCCC1C(=O)Nc1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O
• InChI: InChI=1/C19H18N2O5/c22-17(20-15-7-2-5-13(11-15)19(24)25)12-4-1-6-14(10-12)21-18(23)16-8-3-9-26-16/h1-2,4-7,10-11,16H,3,8-9H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=106.153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.362 g/mol
• logS: -4.22138
• SlogP: 2.7546
• Reactive groups: 0

Topological Properties

• Globularity: 0.0164439
• Sterimol/B1: 2.52357
• Sterimol/B2: 2.53047
• Sterimol/B3: 3.62659
• Sterimol/B4: 9.54916
• Sterimol/L: 18.083

Surface and Volume Properties

• Accessible surface: 616.456
• Positive charged surface: 376.268
• Negative charged surface: 240.188
• Volume: 324.5
• Hydrophobic surface: 432.636
• Hydrophilic surface: 183.82

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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