AURORAFEINCHEMIE-ZINC04028728

MMsINC code: MMs00463059

• Type: Neutral
• Formula: C₁₉H₁₉NO₄
• SMILES: O1C23C(C(C1C=C2)C(O)=O)C(=O)N(Cc1ccccc1)C3CC=C
• InChI: InChI=1/C19H19NO4/c1-2-6-14-19-10-9-13(24-19)15(18(22)23)16(19)17(21)20(14)11-12-7-4-3-5-8-12/h2-5,7-10,13-16H,1,6,11H2,(H,22,23)/t13-,14-,15+,16+,19-/m1/s1

Potential Energy
Epot(MMFF94)=77.1781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.364 g/mol
• logS: -2.7204
• SlogP: 2.2643
• Reactive groups: 0

Topological Properties

• Globularity: 0.185082
• Sterimol/B1: 2.097
• Sterimol/B2: 3.90698
• Sterimol/B3: 3.90793
• Sterimol/B4: 9.513
• Sterimol/L: 13.3285

Surface and Volume Properties

• Accessible surface: 544.592
• Positive charged surface: 310.799
• Negative charged surface: 233.793
• Volume: 307.75
• Hydrophobic surface: 335.892
• Hydrophilic surface: 208.7

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