PUBCHEM-ZINC05946861

MMsINC code: MMs03456208

• Type: Neutral
• Formula: C₁₇H₁₉NO₄
• SMILES: O1C2C=CC1C(C(O)=O)C2C(=O)NCCCc1ccccc1
• InChI: InChI=1/C17H19NO4/c19-16(18-10-4-7-11-5-2-1-3-6-11)14-12-8-9-13(22-12)15(14)17(20)21/h1-3,5-6,8-9,12-15H,4,7,10H2,(H,18,19)(H,20,21)/t12-,13+,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=45.0293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.342 g/mol
• logS: -2.24919
• SlogP: 1.38957
• Reactive groups: 0

Topological Properties

• Globularity: 0.052044
• Sterimol/B1: 2.72467
• Sterimol/B2: 4.10959
• Sterimol/B3: 4.14339
• Sterimol/B4: 4.26819
• Sterimol/L: 17.3603

Surface and Volume Properties

• Accessible surface: 557.72
• Positive charged surface: 347.013
• Negative charged surface: 210.707
• Volume: 290.125
• Hydrophobic surface: 370.903
• Hydrophilic surface: 186.817

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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