AURORAFEINCHEMIE-ZINC01576166

MMsINC code: MMs00448579

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅
• SMILES: OC(=O)C(NC(=O)C(N)CCC(O)=O)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=54.6572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.344 g/mol
• logS: -1.64911
• SlogP: 0.47187
• Reactive groups: 0

Topological Properties

• Globularity: 0.146231
• Sterimol/B1: 2.15095
• Sterimol/B2: 3.28751
• Sterimol/B3: 5.67505
• Sterimol/B4: 9.47079
• Sterimol/L: 14.6446

Surface and Volume Properties

• Accessible surface: 567.228
• Positive charged surface: 346.534
• Negative charged surface: 217.897
• Volume: 303.375
• Hydrophobic surface: 263.721
• Hydrophilic surface: 303.507

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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