IBS-ZINC03985253

MMsINC code: MMs01873495

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₆
• SMILES: O=C1N(C(CC(C)C)C(=O)NC(C(O)C)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C18H23N3O6/c1-9(2)8-13(15(23)20-14(10(3)22)17(25)26)21-16(24)11-6-4-5-7-12(11)19-18(21)27/h4-7,9-10,13-14,22H,8H2,1-3H3,(H,19,27)(H,20,23)(H,25,26)/t10-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=68.8761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.397 g/mol
• logS: -3.68441
• SlogP: 1.0392
• Reactive groups: 0

Topological Properties

• Globularity: 0.138197
• Sterimol/B1: 2.15747
• Sterimol/B2: 3.40201
• Sterimol/B3: 4.60131
• Sterimol/B4: 9.15046
• Sterimol/L: 16.1974

Surface and Volume Properties

• Accessible surface: 606.02
• Positive charged surface: 371.842
• Negative charged surface: 234.178
• Volume: 340.75
• Hydrophobic surface: 346.165
• Hydrophilic surface: 259.855

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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