PUBCHEM-ZINC04794482

MMsINC code: MMs03172061

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C17H24N2O5/c1-4-11(2)14(15(20)18-12(3)16(21)22)19-17(23)24-10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t11-,12+,14+/m1/s1

Potential Energy
Epot(MMFF94)=55.0133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.388 g/mol
• logS: -3.34942
• SlogP: 2.1832
• Reactive groups: 0

Topological Properties

• Globularity: 0.0790483
• Sterimol/B1: 1.99998
• Sterimol/B2: 2.24596
• Sterimol/B3: 5.58285
• Sterimol/B4: 8.01261
• Sterimol/L: 18.6336

Surface and Volume Properties

• Accessible surface: 620.2
• Positive charged surface: 388.878
• Negative charged surface: 231.322
• Volume: 325.5
• Hydrophobic surface: 407.896
• Hydrophilic surface: 212.304

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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