PUBCHEM-ZINC04764225

MMsINC code: MMs03168112

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(CCCC)C(O)=O
• InChI: InChI=1/C18H25N3O6/c1-2-3-9-14(17(24)25)21-16(23)11-19-15(22)10-20-18(26)27-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,19,22)(H,20,26)(H,21,23)(H,24,25)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=45.0838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.413 g/mol
• logS: -3.50823
• SlogP: 1.055
• Reactive groups: 0

Topological Properties

• Globularity: 0.0238258
• Sterimol/B1: 2.10589
• Sterimol/B2: 3.34339
• Sterimol/B3: 3.92163
• Sterimol/B4: 8.87659
• Sterimol/L: 22.265

Surface and Volume Properties

• Accessible surface: 717.951
• Positive charged surface: 475.092
• Negative charged surface: 242.858
• Volume: 358.125
• Hydrophobic surface: 441.099
• Hydrophilic surface: 276.852

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: 0