NCID-ZINC03589464

MMsINC code: MMs02380604

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₆
• SMILES: OC1CC(NC(OC(C)(C)C)=O)C(=O)N(c2c1cccc2)CC(O)=O
• InChI: InChI=1/C17H22N2O6/c1-17(2,3)25-16(24)18-11-8-13(20)10-6-4-5-7-12(10)19(15(11)23)9-14(21)22/h4-7,11,13,20H,8-9H2,1-3H3,(H,18,24)(H,21,22)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=84.5923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.371 g/mol
• logS: -2.82947
• SlogP: 1.5301
• Reactive groups: 0

Topological Properties

• Globularity: 0.180441
• Sterimol/B1: 4.0146
• Sterimol/B2: 4.67292
• Sterimol/B3: 5.43093
• Sterimol/B4: 6.06894
• Sterimol/L: 14.0135

Surface and Volume Properties

• Accessible surface: 580.526
• Positive charged surface: 373.928
• Negative charged surface: 206.597
• Volume: 321.25
• Hydrophobic surface: 333.513
• Hydrophilic surface: 247.013

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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