PUBCHEM-ZINC06535546

MMsINC code: MMs03786590

• Type: Neutral
• Formula: C₁₇H₁₈N₂O₅
• SMILES: Oc1ccc(cc1)CCN\C=C/C=1CC(N=C(C=1)C(O)=O)C(O)=O
• InChI: InChI=1/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,18,20H,5,7,10H2,(H,21,22)(H,23,24)/b8-6+/t15-/m0/s1

Potential Energy
Epot(MMFF94)=96.3414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.34 g/mol
• logS: -2.06144
• SlogP: 1.34687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0345305
• Sterimol/B1: 2.45535
• Sterimol/B2: 4.40668
• Sterimol/B3: 4.94373
• Sterimol/B4: 6.04552
• Sterimol/L: 19.8396

Surface and Volume Properties

• Accessible surface: 610.328
• Positive charged surface: 364.29
• Negative charged surface: 246.039
• Volume: 304.625
• Hydrophobic surface: 326.364
• Hydrophilic surface: 283.964

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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