PUBCHEM-ZINC02983165

MMsINC code: MMs02974237

• Type: Neutral
• Formula: C₁₆H₁₈N₂O₆
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)C)=C/c1ccccc1)CCC(O)=O
• InChI: InChI=1/C16H18N2O6/c1-10(19)17-13(9-11-5-3-2-4-6-11)15(22)18-12(16(23)24)7-8-14(20)21/h2-6,9,12H,7-8H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/b13-9+/t12-/m1/s1

Potential Energy
Epot(MMFF94)=85.0563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.328 g/mol
• logS: -2.35768
• SlogP: 0.5978
• Reactive groups: 0

Topological Properties

• Globularity: 0.106361
• Sterimol/B1: 2.97985
• Sterimol/B2: 4.22132
• Sterimol/B3: 4.9842
• Sterimol/B4: 6.56264
• Sterimol/L: 14.4058

Surface and Volume Properties

• Accessible surface: 540.364
• Positive charged surface: 338.283
• Negative charged surface: 202.081
• Volume: 300.25
• Hydrophobic surface: 308.537
• Hydrophilic surface: 231.827

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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