BACHEM-ZINC04899817

MMsINC code: MMs00485370

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

Potential Energy
Epot(MMFF94)=68.3423 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: 0.0494729
• Sterimol/B1: 2.07519
• Sterimol/B2: 3.49729
• Sterimol/B3: 5.56971
• Sterimol/B4: 7.75503
• Sterimol/L: 19.4816

Surface and Volume Properties

• Accessible surface: 666.542
• Positive charged surface: 430.625
• Negative charged surface: 235.917
• Volume: 343.5
• Hydrophobic surface: 424.222
• Hydrophilic surface: 242.32

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