ASINEX-ZINC02145745

MMsINC code: MMs00264257

• 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)=126.716 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: 0.12566
• Sterimol/B1: 2.33304
• Sterimol/B2: 3.28869
• Sterimol/B3: 4.46326
• Sterimol/B4: 9.23736
• Sterimol/L: 15.2882

Surface and Volume Properties

• Accessible surface: 577.304
• Positive charged surface: 349.389
• Negative charged surface: 227.916
• Volume: 338.875
• Hydrophobic surface: 412.725
• Hydrophilic surface: 164.579

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