CHEMBRIDGE-ZINC02879891

MMsINC code: MMs00733188

• Type: Neutral
• Formula: C₁₉H₁₈N₂O₅
• SMILES: O1CCCC1C(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O
• InChI: InChI=1/C19H18N2O5/c22-17(21-15-5-2-1-4-14(15)19(24)25)12-7-9-13(10-8-12)20-18(23)16-6-3-11-26-16/h1-2,4-5,7-10,16H,3,6,11H2,(H,20,23)(H,21,22)(H,24,25)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=110.314 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: 0.0268162
• Sterimol/B1: 2.90696
• Sterimol/B2: 3.70449
• Sterimol/B3: 3.7957
• Sterimol/B4: 5.98326
• Sterimol/L: 19.4815

Surface and Volume Properties

• Accessible surface: 600.374
• Positive charged surface: 378.001
• Negative charged surface: 222.373
• Volume: 323.875
• Hydrophobic surface: 434.624
• Hydrophilic surface: 165.75

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