TIMTEC-ZINC01093587

MMsINC code: MMs03947163

• Type: Ionized
• Formula: C₃₂H₂₄N₃O₄-
• SMILES: O(Cc1ccc(cc1)C(=O)[O-])c1ccc2c(cccc2)c1\C=C(\C(=O)NCCc1c2c([nH]c1)cccc2)/C#N
• InChI: InChI=1/C32H25N3O4/c33-18-25(31(36)34-16-15-24-19-35-29-8-4-3-7-27(24)29)17-28-26-6-2-1-5-22(26)13-14-30(28)39-20-21-9-11-23(12-10-21)32(37)38/h1-14,17,19,35H,15-16,20H2,(H,34,36)(H,37,38)/p-1/b25-17+

Potential Energy
Epot(MMFF94)=102.339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.561 g/mol
• logS: -8.46907
• SlogP: 4.79585
• Reactive groups: 0

Topological Properties

• Globularity: 0.0331213
• Sterimol/B1: 2.47291
• Sterimol/B2: 3.34882
• Sterimol/B3: 4.55043
• Sterimol/B4: 14.6792
• Sterimol/L: 19.1719

Surface and Volume Properties

• Accessible surface: 839.001
• Positive charged surface: 432.597
• Negative charged surface: 394.477
• Volume: 496.875
• Hydrophobic surface: 611.134
• Hydrophilic surface: 227.867

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: 1
• Oprea's lead like rule: 0