PUBCHEM-ZINC04763397

MMsINC code: MMs03167904

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)N)CO
• InChI: InChI=1/C17H25N3O5/c1-11(2)8-13(15(18)22)19-16(23)14(9-21)20-17(24)25-10-12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=56.0288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.403 g/mol
• logS: -3.41584
• SlogP: 0.5563
• Reactive groups: 0

Topological Properties

• Globularity: 0.0545828
• Sterimol/B1: 2.92195
• Sterimol/B2: 3.82087
• Sterimol/B3: 3.90267
• Sterimol/B4: 7.28736
• Sterimol/L: 19.0176

Surface and Volume Properties

• Accessible surface: 644.215
• Positive charged surface: 421.715
• Negative charged surface: 222.5
• Volume: 338.125
• Hydrophobic surface: 383.81
• Hydrophilic surface: 260.405

Pharmacophoric Properties

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