IBS-ZINC04044179

MMsINC code: MMs01877518

• Type: Neutral
• Formula: C₂₁H₂₃NO₄
• SMILES: O1C23C(C(C1C=C2)C(O)=O)C(=O)N(CCc1ccccc1)C3CC(C)=C
• InChI: InChI=1/C21H23NO4/c1-13(2)12-16-21-10-8-15(26-21)17(20(24)25)18(21)19(23)22(16)11-9-14-6-4-3-5-7-14/h3-8,10,15-18H,1,9,11-12H2,2H3,(H,24,25)/t15-,16-,17-,18+,21-/m1/s1

Potential Energy
Epot(MMFF94)=134.531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.418 g/mol
• logS: -3.11227
• SlogP: 2.43047
• Reactive groups: 0

Topological Properties

• Globularity: 0.123871
• Sterimol/B1: 2.52955
• Sterimol/B2: 2.92753
• Sterimol/B3: 5.18143
• Sterimol/B4: 8.31483
• Sterimol/L: 15.907

Surface and Volume Properties

• Accessible surface: 564.44
• Positive charged surface: 330.071
• Negative charged surface: 234.37
• Volume: 337.625
• Hydrophobic surface: 402.153
• Hydrophilic surface: 162.287

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1