PUBCHEM-ZINC05568569

MMsINC code: MMs03309311

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₆
• SMILES: OC(=O)CCC(=O)NCc1cc(ccc1)CNC(=O)CCC(O)=O
• InChI: InChI=1/C16H20N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-3,8H,4-7,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)

Potential Energy
Epot(MMFF94)=-1.48473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.344 g/mol
• logS: -1.1965
• SlogP: 1.1814
• Reactive groups: 0

Topological Properties

• Globularity: 0.0465484
• Sterimol/B1: 2.16424
• Sterimol/B2: 2.32391
• Sterimol/B3: 4.73714
• Sterimol/B4: 9.34498
• Sterimol/L: 18.3809

Surface and Volume Properties

• Accessible surface: 633.572
• Positive charged surface: 414.271
• Negative charged surface: 219.301
• Volume: 308.875
• Hydrophobic surface: 331.637
• Hydrophilic surface: 301.935

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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