PUBCHEM-ZINC04760656

MMsINC code: MMs03167120

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)N)CO
• InChI: InChI=1/C17H25N3O5/c1-11(2)8-13(16(23)19-14(9-21)15(18)22)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+/m1/s1

Potential Energy
Epot(MMFF94)=66.7732 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: 0.0748256
• Sterimol/B1: 2.10181
• Sterimol/B2: 3.12761
• Sterimol/B3: 5.24071
• Sterimol/B4: 7.5708
• Sterimol/L: 18.4153

Surface and Volume Properties

• Accessible surface: 643.17
• Positive charged surface: 427.368
• Negative charged surface: 215.801
• Volume: 333.5
• Hydrophobic surface: 383.484
• Hydrophilic surface: 259.686

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