AURORAFEINCHEMIE-ZINC04084384

MMsINC code: MMs00467763

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₆
• SMILES: O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NC(C(O)=O)C)C)cc1
• InChI: InChI=1/C18H23N3O6/c1-10(16(23)20-11(2)18(25)26)19-17(24)12-8-15(22)21(9-12)13-4-6-14(27-3)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=76.1804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.397 g/mol
• logS: -2.314
• SlogP: 0.1421
• Reactive groups: 0

Topological Properties

• Globularity: 0.032973
• Sterimol/B1: 2.10619
• Sterimol/B2: 3.4932
• Sterimol/B3: 4.89724
• Sterimol/B4: 5.42159
• Sterimol/L: 22.843

Surface and Volume Properties

• Accessible surface: 652.649
• Positive charged surface: 429.599
• Negative charged surface: 223.05
• Volume: 343.375
• Hydrophobic surface: 407.085
• Hydrophilic surface: 245.564

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1