PUBCHEM-ZINC04792339

MMsINC code: MMs03171785

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(O)=O
• InChI: InChI=1/C17H23N3O6/c1-11(2)15(16(24)19-8-13(21)18-9-14(22)23)20-17(25)26-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,25)(H,22,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=54.9718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.386 g/mol
• logS: -2.67956
• SlogP: 0.5208
• Reactive groups: 0

Topological Properties

• Globularity: 0.0394633
• Sterimol/B1: 2.08716
• Sterimol/B2: 3.02343
• Sterimol/B3: 5.01279
• Sterimol/B4: 7.80161
• Sterimol/L: 21.899

Surface and Volume Properties

• Accessible surface: 660.729
• Positive charged surface: 422.429
• Negative charged surface: 238.3
• Volume: 340.25
• Hydrophobic surface: 382.688
• Hydrophilic surface: 278.041

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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