AURORAFEINCHEMIE-ZINC06732106

MMsINC code: MMs00480097

• Type: Neutral
• Formula: C₉H₇NO₄
• SMILES: OC(=O)/C(/O)=C/C(=O)c1cccnc1
• InChI: InChI=1/C9H7NO4/c11-7(4-8(12)9(13)14)6-2-1-3-10-5-6/h1-5,12H,(H,13,14)/b8-4-

Potential Energy
Epot(MMFF94)=50.1242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.158 g/mol
• logS: -0.60739
• SlogP: 0.7908
• Reactive groups: 1

Topological Properties

• Globularity: 9.12879e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09851
• Sterimol/B3: 3.17103
• Sterimol/B4: 4.07613
• Sterimol/L: 13.2043

Surface and Volume Properties

• Accessible surface: 371.129
• Positive charged surface: 225.682
• Negative charged surface: 145.448
• Volume: 168.5
• Hydrophobic surface: 190.256
• Hydrophilic surface: 180.873

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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