AURORAFEINCHEMIE-ZINC05631483

MMsINC code: MMs00476305

• Type: Ionized
• Formula: C₁₈H₁₇N₂O₄-
• SMILES: OC=1CCC(=O)C=1/C(=N/C(Cc1c2c([nH]c1)cccc2)C(=O)[O-])/C
• InChI: InChI=1/C18H18N2O4/c1-10(17-15(21)6-7-16(17)22)20-14(18(23)24)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,9,14,19,21H,6-8H2,1H3,(H,23,24)/p-1/b20-10+/t14-/m0/s1

Potential Energy
Epot(MMFF94)=74.3887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.344 g/mol
• logS: -2.8331
• SlogP: 1.46477
• Reactive groups: 1

Topological Properties

• Globularity: 0.273313
• Sterimol/B1: 2.34763
• Sterimol/B2: 4.22966
• Sterimol/B3: 5.76671
• Sterimol/B4: 8.38992
• Sterimol/L: 12.2443

Surface and Volume Properties

• Accessible surface: 533.844
• Positive charged surface: 307.855
• Negative charged surface: 223.4
• Volume: 305.75
• Hydrophobic surface: 336.464
• Hydrophilic surface: 197.38

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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