CHEMSTAR-ZINC04554342

MMsINC code: MMs01117926

• Type: Ionized
• Formula: C₂₄H₁₇N₂O₄-
• SMILES: O=C1N(C(=O)C2C1CC=CC2)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]
• InChI: InChI=1/C24H18N2O4/c27-22-17-9-1-2-10-18(17)23(28)26(22)15-7-5-6-14(12-15)21-13-19(24(29)30)16-8-3-4-11-20(16)25-21/h1-8,11-13,17-18H,9-10H2,(H,29,30)/p-1/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=80.6374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.41 g/mol
• logS: -5.16216
• SlogP: 2.7209
• Reactive groups: 0

Topological Properties

• Globularity: 0.0173903
• Sterimol/B1: 2.66436
• Sterimol/B2: 3.07183
• Sterimol/B3: 3.45895
• Sterimol/B4: 8.97975
• Sterimol/L: 18.1457

Surface and Volume Properties

• Accessible surface: 636.037
• Positive charged surface: 328.264
• Negative charged surface: 297.799
• Volume: 365
• Hydrophobic surface: 444.311
• Hydrophilic surface: 191.726

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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