AURORAFEINCHEMIE-ZINC04198917

MMsINC code: MMs00468913

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)\C=N\NC(=O)Cc1ccccc1
• InChI: InChI=1/C21H24N2O7/c24-12-16-18(26)19(27)20(28)21(30-16)29-15-8-6-14(7-9-15)11-22-23-17(25)10-13-4-2-1-3-5-13/h1-9,11,16,18-21,24,26-28H,10,12H2,(H,23,25)/b22-11+/t16-,18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=146.953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.43 g/mol
• logS: -3.01205
• SlogP: -0.44193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0423074
• Sterimol/B1: 2.57622
• Sterimol/B2: 3.48749
• Sterimol/B3: 4.59781
• Sterimol/B4: 8.50911
• Sterimol/L: 19.8298

Surface and Volume Properties

• Accessible surface: 718.142
• Positive charged surface: 479.941
• Negative charged surface: 238.201
• Volume: 379
• Hydrophobic surface: 464.041
• Hydrophilic surface: 254.101

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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