AURORAFEINCHEMIE-ZINC04088351

MMsINC code: MMs00468305

• Type: Ionized
• Formula: C₂₂H₁₈N₃O₄-
• SMILES: O(C)c1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC(C(=O)[O-])C
• InChI: InChI=1/C22H19N3O4/c1-12(22(27)28)23-21(26)18-11-16-15-8-3-4-9-17(15)24-20(16)19(25-18)13-6-5-7-14(10-13)29-2/h3-12,24H,1-2H3,(H,23,26)(H,27,28)/p-1/t12-/m0/s1

Potential Energy
Epot(MMFF94)=93.0093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.403 g/mol
• logS: -5.59143
• SlogP: 2.2599
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553556
• Sterimol/B1: 2.19651
• Sterimol/B2: 2.58363
• Sterimol/B3: 4.16943
• Sterimol/B4: 11.5223
• Sterimol/L: 16.3876

Surface and Volume Properties

• Accessible surface: 662.211
• Positive charged surface: 372.571
• Negative charged surface: 274.727
• Volume: 362
• Hydrophobic surface: 488.693
• Hydrophilic surface: 173.518

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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