PUBCHEM-ZINC05944149

MMsINC code: MMs03455272

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₆
• SMILES: OC(=O)CCCCNC(=O)c1cc(ccc1)C(=O)NCCCCC(O)=O
• InChI: InChI=1/C18H24N2O6/c21-15(22)8-1-3-10-19-17(25)13-6-5-7-14(12-13)18(26)20-11-4-2-9-16(23)24/h5-7,12H,1-4,8-11H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)

Potential Energy
Epot(MMFF94)=24.1122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.398 g/mol
• logS: -2.23974
• SlogP: 1.656
• Reactive groups: 0

Topological Properties

• Globularity: 0.00590908
• Sterimol/B1: 2.37541
• Sterimol/B2: 2.37638
• Sterimol/B3: 2.56382
• Sterimol/B4: 5.7808
• Sterimol/L: 26.3153

Surface and Volume Properties

• Accessible surface: 682.65
• Positive charged surface: 441.076
• Negative charged surface: 241.574
• Volume: 340.25
• Hydrophobic surface: 401.284
• Hydrophilic surface: 281.366

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