PUBCHEM-ZINC06864274

MMsINC code: MMs03882477

• Type: Neutral
• Formula: C₁₇H₂₁NO₅
• SMILES: OC(=O)C1CCCCC1C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C17H21NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2,(H,18,19)(H,20,21)(H,22,23)/t12-,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=45.3859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.357 g/mol
• logS: -2.67994
• SlogP: 1.68947
• Reactive groups: 0

Topological Properties

• Globularity: 0.206345
• Sterimol/B1: 2.54065
• Sterimol/B2: 3.4358
• Sterimol/B3: 5.48344
• Sterimol/B4: 8.90395
• Sterimol/L: 13.449

Surface and Volume Properties

• Accessible surface: 550.456
• Positive charged surface: 353.338
• Negative charged surface: 197.118
• Volume: 300.125
• Hydrophobic surface: 376.234
• Hydrophilic surface: 174.222

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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