PUBCHEM-ZINC06482109

MMsINC code: MMs03758481

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₆
• SMILES: O(C(=O)\C=C\C(=O)NCC(N)C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C17H21N3O6/c1-26-15(22)8-7-14(21)19-10-12(18)16(23)20-13(17(24)25)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10,18H2,1H3,(H,19,21)(H,20,23)(H,24,25)/b8-7+/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=70.8381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.37 g/mol
• logS: -2.36624
• SlogP: -1.02883
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473137
• Sterimol/B1: 2.85376
• Sterimol/B2: 4.98374
• Sterimol/B3: 5.12843
• Sterimol/B4: 6.64386
• Sterimol/L: 20.3199

Surface and Volume Properties

• Accessible surface: 651.289
• Positive charged surface: 399.484
• Negative charged surface: 251.806
• Volume: 335.125
• Hydrophobic surface: 398.408
• Hydrophilic surface: 252.881

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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