OAKWOOD-ZINC02530985

MMsINC code: MMs02544851

• Type: Ionized
• Formula: C₉H₆NO₄-
• SMILES: O=C([O-])c1ccc(cc1)\C=C\[N+](=O)[O-]
• InChI: InChI=1/C9H7NO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6H,(H,11,12)/p-1/b6-5+

Potential Energy
Epot(MMFF94)=35.2456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.15 g/mol
• logS: -2.62157
• SlogP: 0.2975
• Reactive groups: 1

Topological Properties

• Globularity: 0.0254033
• Sterimol/B1: 2.46741
• Sterimol/B2: 2.48005
• Sterimol/B3: 2.65336
• Sterimol/B4: 5.0036
• Sterimol/L: 13.0113

Surface and Volume Properties

• Accessible surface: 371.818
• Positive charged surface: 145.262
• Negative charged surface: 226.555
• Volume: 164.5
• Hydrophobic surface: 193.368
• Hydrophilic surface: 178.45

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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