ASINEX-ZINC02255606

MMsINC code: MMs00266450

• Type: Ionized
• Formula: C₂₄H₂₁N₂O₅-
• SMILES: O(CC)c1c2c(cccc2)c(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(=O)[O-]
• InChI: InChI=1/C24H22N2O5/c1-2-31-21-13-12-17(18-10-6-7-11-19(18)21)14-20(24(30)25-15-22(27)28)26-23(29)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H,25,30)(H,26,29)(H,27,28)/p-1/b20-14-

Potential Energy
Epot(MMFF94)=108.508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.441 g/mol
• logS: -6.55461
• SlogP: 1.8755
• Reactive groups: 0

Topological Properties

• Globularity: 0.219874
• Sterimol/B1: 2.45093
• Sterimol/B2: 4.28131
• Sterimol/B3: 7.5828
• Sterimol/B4: 8.88697
• Sterimol/L: 17.2907

Surface and Volume Properties

• Accessible surface: 709.668
• Positive charged surface: 399.156
• Negative charged surface: 304.259
• Volume: 396.75
• Hydrophobic surface: 527.688
• Hydrophilic surface: 181.98

Pharmacophoric Properties

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