ASINEX-ZINC04866487

MMsINC code: MMs00389966

• Type: Ionized
• Formula: C₂₆H₂₂NO₄-
• SMILES: O(CC)c1ccc(NC(=O)C2C3c4c(C(c5c3cccc5)C2C(=O)[O-])cccc4)cc1
• InChI: InChI=1/C26H23NO4/c1-2-31-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-5-9-19(17)22(24(23)26(29)30)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,27,28)(H,29,30)/p-1/t21-,22+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=85.6064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.465 g/mol
• logS: -5.38647
• SlogP: 3.2971
• Reactive groups: 0

Topological Properties

• Globularity: 0.102758
• Sterimol/B1: 4.13514
• Sterimol/B2: 4.19963
• Sterimol/B3: 5.38016
• Sterimol/B4: 6.32034
• Sterimol/L: 19.685

Surface and Volume Properties

• Accessible surface: 667.558
• Positive charged surface: 398.483
• Negative charged surface: 269.075
• Volume: 393
• Hydrophobic surface: 566.307
• Hydrophilic surface: 101.251

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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