CHEMBRIDGE-ZINC02193364

MMsINC code: MMs00704026

• Type: Neutral
• Formula: C₁₈H₁₇N₃O₅
• SMILES: OC(=O)c1ccccc1NC(=O)\C=C(\O)/NNC(=O)Cc1ccccc1
• InChI: InChI=1/C18H17N3O5/c22-15(19-14-9-5-4-8-13(14)18(25)26)11-17(24)21-20-16(23)10-12-6-2-1-3-7-12/h1-9,11,21,24H,10H2,(H,19,22)(H,20,23)(H,25,26)/b17-11+

Potential Energy
Epot(MMFF94)=86.0433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.35 g/mol
• logS: -3.49146
• SlogP: 1.58617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474381
• Sterimol/B1: 3.32881
• Sterimol/B2: 3.54701
• Sterimol/B3: 3.95356
• Sterimol/B4: 8.25896
• Sterimol/L: 17.5317

Surface and Volume Properties

• Accessible surface: 619.333
• Positive charged surface: 370.203
• Negative charged surface: 249.13
• Volume: 321
• Hydrophobic surface: 411.434
• Hydrophilic surface: 207.899

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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