NCID-ZINC04762359

MMsINC code: MMs02401528

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C18H26N2O6/c1-11(2)14(17(23)25-4)19-16(22)15(12(3)21)20-18(24)26-10-13-8-6-5-7-9-13/h5-9,11-12,14-15,21H,10H2,1-4H3,(H,19,22)(H,20,24)/t12-,14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=73.396 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.414 g/mol
• logS: -3.04399
• SlogP: 1.2424
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826794
• Sterimol/B1: 3.71427
• Sterimol/B2: 4.05632
• Sterimol/B3: 4.92034
• Sterimol/B4: 5.83163
• Sterimol/L: 19.7663

Surface and Volume Properties

• Accessible surface: 647.299
• Positive charged surface: 438.05
• Negative charged surface: 209.249
• Volume: 349.625
• Hydrophobic surface: 459.446
• Hydrophilic surface: 187.853

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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