BACHEM-ZINC04899824

MMsINC code: MMs00485382

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(C(O)=O)C
• InChI: InChI=1/C18H23N3O6/c1-12(17(24)25)20-16(23)14-8-5-9-21(14)15(22)10-19-18(26)27-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,26)(H,20,23)(H,24,25)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=70.181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.397 g/mol
• logS: -2.72241
• SlogP: 0.7595
• Reactive groups: 0

Topological Properties

• Globularity: 0.0363583
• Sterimol/B1: 2.79033
• Sterimol/B2: 3.42356
• Sterimol/B3: 3.88646
• Sterimol/B4: 9.06313
• Sterimol/L: 18.4758

Surface and Volume Properties

• Accessible surface: 676.14
• Positive charged surface: 444.427
• Negative charged surface: 231.713
• Volume: 347.875
• Hydrophobic surface: 442.542
• Hydrophilic surface: 233.598

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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