NCID-ZINC01650488

MMsINC code: MMs02290171

• Type: Neutral
• Formula: C₂₇H₂₃N₃O₅
• SMILES: Oc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C27H23N3O5/c31-24-13-7-4-10-18(24)14-22(29-25(32)17-8-2-1-3-9-17)26(33)30-23(27(34)35)15-19-16-28-21-12-6-5-11-20(19)21/h1-14,16,23,28,31H,15H2,(H,29,32)(H,30,33)(H,34,35)/b22-14-/t23-/m1/s1

Potential Energy
Epot(MMFF94)=155.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.497 g/mol
• logS: -5.79601
• SlogP: 3.45647
• Reactive groups: 0

Topological Properties

• Globularity: 0.179565
• Sterimol/B1: 2.77716
• Sterimol/B2: 3.76109
• Sterimol/B3: 7.27195
• Sterimol/B4: 9.94407
• Sterimol/L: 16.8149

Surface and Volume Properties

• Accessible surface: 747.867
• Positive charged surface: 409.354
• Negative charged surface: 334.788
• Volume: 434.75
• Hydrophobic surface: 531.796
• Hydrophilic surface: 216.071

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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