CHEMDIV-ZINC04171870

MMsINC code: MMs00930606

• Type: Neutral
• Formula: C₁₉H₁₈N₂O₄
• SMILES: O=C1N(C(Cc2c3c([nH]c2)cccc3)C(O)=O)C(=O)C2C1CC=CC2
• InChI: InChI=1/C19H18N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h1-5,8,10,13-14,16,20H,6-7,9H2,(H,24,25)/t13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=37.9133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.363 g/mol
• logS: -2.23984
• SlogP: 2.11477
• Reactive groups: 0

Topological Properties

• Globularity: 0.198604
• Sterimol/B1: 2.41303
• Sterimol/B2: 3.08819
• Sterimol/B3: 5.52431
• Sterimol/B4: 8.8234
• Sterimol/L: 12.7593

Surface and Volume Properties

• Accessible surface: 522.627
• Positive charged surface: 309.406
• Negative charged surface: 210.431
• Volume: 309.5
• Hydrophobic surface: 320.351
• Hydrophilic surface: 202.276

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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