IBS-ZINC01814800

MMsINC code: MMs01776648

• Type: Neutral
• Formula: C₁₉H₁₈N₂O₅
• SMILES: Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCC(O)=O
• InChI: InChI=1/C19H18N2O5/c22-15-8-6-13(7-9-15)12-16(19(26)20-11-10-17(23)24)21-18(25)14-4-2-1-3-5-14/h1-9,12,22H,10-11H2,(H,20,26)(H,21,25)(H,23,24)/b16-12+

Potential Energy
Epot(MMFF94)=87.1288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.362 g/mol
• logS: -3.55866
• SlogP: 1.754
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588968
• Sterimol/B1: 3.40454
• Sterimol/B2: 3.66139
• Sterimol/B3: 4.8368
• Sterimol/B4: 7.27845
• Sterimol/L: 16.9205

Surface and Volume Properties

• Accessible surface: 611.835
• Positive charged surface: 354.729
• Negative charged surface: 257.106
• Volume: 325.75
• Hydrophobic surface: 405.568
• Hydrophilic surface: 206.267

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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