PUBCHEM-ZINC05633370

MMsINC code: MMs03330482

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₆
• SMILES: OC(=O)C(NC(=O)c1cc(ccc1)C(=O)NC(C(C)C)C(O)=O)C(C)C
• InChI: InChI=1/C18H24N2O6/c1-9(2)13(17(23)24)19-15(21)11-6-5-7-12(8-11)16(22)20-14(10(3)4)18(25)26/h5-10,13-14H,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=91.6005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.398 g/mol
• logS: -3.13032
• SlogP: 1.3646
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603036
• Sterimol/B1: 2.49098
• Sterimol/B2: 2.49946
• Sterimol/B3: 5.59405
• Sterimol/B4: 6.43033
• Sterimol/L: 18.0085

Surface and Volume Properties

• Accessible surface: 614.249
• Positive charged surface: 374.537
• Negative charged surface: 239.712
• Volume: 338.5
• Hydrophobic surface: 328.605
• Hydrophilic surface: 285.644

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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