IFLAB-ZINC01792765

MMsINC code: MMs01986606

• Type: Ionized
• Formula: C₂₅H₂₁N₂O₄-
• SMILES: O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)-c1ccccc1
• InChI: InChI=1/C25H22N2O4/c28-24(16-31-20-12-10-18(11-13-20)17-6-2-1-3-7-17)27-23(25(29)30)14-19-15-26-22-9-5-4-8-21(19)22/h1-13,15,23,26H,14,16H2,(H,27,28)(H,29,30)/p-1/t23-/m0/s1

Potential Energy
Epot(MMFF94)=95.701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.453 g/mol
• logS: -6.40977
• SlogP: 2.69107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0813954
• Sterimol/B1: 3.6692
• Sterimol/B2: 4.66125
• Sterimol/B3: 5.61967
• Sterimol/B4: 5.62741
• Sterimol/L: 19.0666

Surface and Volume Properties

• Accessible surface: 695.635
• Positive charged surface: 381.862
• Negative charged surface: 306.137
• Volume: 398.375
• Hydrophobic surface: 530.659
• Hydrophilic surface: 164.976

Pharmacophoric Properties

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