PUBCHEM-ZINC05633426

MMsINC code: MMs03330514

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=92.3911 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: 0.0469952
• Sterimol/B1: 2.56729
• Sterimol/B2: 2.75456
• Sterimol/B3: 4.92611
• Sterimol/B4: 6.32788
• Sterimol/L: 18.0199

Surface and Volume Properties

• Accessible surface: 623.58
• Positive charged surface: 381.299
• Negative charged surface: 242.282
• Volume: 340.5
• Hydrophobic surface: 334.54
• Hydrophilic surface: 289.04

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