CHEMSTAR-ZINC04554354

MMsINC code: MMs01117940

• Type: Ionized
• Formula: C₂₅H₂₁N₂O₄-
• SMILES: O=C1N(C(=O)C2C1CC(CC2)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]
• InChI: InChI=1/C25H22N2O4/c1-14-9-10-18-19(11-14)24(29)27(23(18)28)16-6-4-5-15(12-16)22-13-20(25(30)31)17-7-2-3-8-21(17)26-22/h2-8,12-14,18-19H,9-11H2,1H3,(H,30,31)/p-1/t14-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=83.2911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.453 g/mol
• logS: -6.8417
• SlogP: 3.1909
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473071
• Sterimol/B1: 2.69177
• Sterimol/B2: 5.1187
• Sterimol/B3: 5.34462
• Sterimol/B4: 6.58161
• Sterimol/L: 18.6333

Surface and Volume Properties

• Accessible surface: 657.499
• Positive charged surface: 366.431
• Negative charged surface: 281.692
• Volume: 386.25
• Hydrophobic surface: 486.991
• Hydrophilic surface: 170.508

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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