IBS-ZINC04044180

MMsINC code: MMs01877520

• 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)=94.7167 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: 0.0702738
• Sterimol/B1: 2.59116
• Sterimol/B2: 3.32962
• Sterimol/B3: 4.45437
• Sterimol/B4: 9.28062
• Sterimol/L: 15.8811

Surface and Volume Properties

• Accessible surface: 581.575
• Positive charged surface: 356.031
• Negative charged surface: 225.544
• Volume: 341.625
• Hydrophobic surface: 425.459
• Hydrophilic surface: 156.116

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