IBS-ZINC02133763

MMsINC code: MMs01793532

• Type: Neutral
• Formula: C₂₀H₂₁NO₄
• SMILES: O1C23C(C(C1C=C2)C(O)=O)C(=O)N(C(C)c1ccccc1)C3CC=C
• InChI: InChI=1/C20H21NO4/c1-3-7-15-20-11-10-14(25-20)16(19(23)24)17(20)18(22)21(15)12(2)13-8-5-4-6-9-13/h3-6,8-12,14-17H,1,7H2,2H3,(H,23,24)/t12-,14+,15+,16-,17-,20+/m1/s1

Potential Energy
Epot(MMFF94)=88.8775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.391 g/mol
• logS: -3.04761
• SlogP: 2.6544
• Reactive groups: 0

Topological Properties

• Globularity: 0.188669
• Sterimol/B1: 2.48347
• Sterimol/B2: 4.89808
• Sterimol/B3: 4.90143
• Sterimol/B4: 6.68119
• Sterimol/L: 13.6075

Surface and Volume Properties

• Accessible surface: 544.529
• Positive charged surface: 318.056
• Negative charged surface: 226.473
• Volume: 323.125
• Hydrophobic surface: 347.309
• Hydrophilic surface: 197.22

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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