CHEMBRIDGE-ZINC02833307

MMsINC code: MMs00722313

• Type: Ionized
• Formula: C₂₉H₂₂N₃O₅-
• SMILES: O=C(NCC(=O)[O-])c1ccc(NC(=O)/C(/NC(=O)c2c3c(ccc2)cccc3)=C/c2ccccc2)cc1
• InChI: InChI=1/C29H23N3O5/c33-26(34)18-30-27(35)21-13-15-22(16-14-21)31-29(37)25(17-19-7-2-1-3-8-19)32-28(36)24-12-6-10-20-9-4-5-11-23(20)24/h1-17H,18H2,(H,30,35)(H,31,37)(H,32,36)(H,33,34)/p-1/b25-17-

Potential Energy
Epot(MMFF94)=122.425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.511 g/mol
• logS: -8.14701
• SlogP: 2.7291
• Reactive groups: 0

Topological Properties

• Globularity: 0.0827228
• Sterimol/B1: 2.51392
• Sterimol/B2: 3.69971
• Sterimol/B3: 5.32998
• Sterimol/B4: 11.4672
• Sterimol/L: 20.9045

Surface and Volume Properties

• Accessible surface: 832.36
• Positive charged surface: 418.52
• Negative charged surface: 401.909
• Volume: 461.75
• Hydrophobic surface: 643.56
• Hydrophilic surface: 188.8

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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