NCID-ZINC01573805

MMsINC code: MMs02233150

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₅
• SMILES: Oc1ccc(cc1)CC(N)C(O)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C16H24N2O5/c1-9(2)7-13(16(22)23)18-15(21)14(20)12(17)8-10-3-5-11(19)6-4-10/h3-6,9,12-14,19-20H,7-8,17H2,1-2H3,(H,18,21)(H,22,23)/t12-,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=80.3156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.377 g/mol
• logS: -2.27461
• SlogP: 0.23837
• Reactive groups: 0

Topological Properties

• Globularity: 0.126717
• Sterimol/B1: 2.29108
• Sterimol/B2: 3.66396
• Sterimol/B3: 5.63716
• Sterimol/B4: 6.65548
• Sterimol/L: 16.3322

Surface and Volume Properties

• Accessible surface: 578.679
• Positive charged surface: 368.678
• Negative charged surface: 210.001
• Volume: 311.875
• Hydrophobic surface: 319.364
• Hydrophilic surface: 259.315

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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