IBS-ZINC03985264

MMsINC code: MMs01873515

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=69.0803 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: 0.163977
• Sterimol/B1: 2.2616
• Sterimol/B2: 2.43927
• Sterimol/B3: 5.72029
• Sterimol/B4: 7.89554
• Sterimol/L: 15.9773

Surface and Volume Properties

• Accessible surface: 601.205
• Positive charged surface: 372.746
• Negative charged surface: 228.46
• Volume: 339.75
• Hydrophobic surface: 340.422
• Hydrophilic surface: 260.783

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