NCID-ZINC01674856

MMsINC code: MMs02310272

• Type: Neutral
• Formula: C₇H₇NO₃
• SMILES: OC(=O)c1ccc(NO)cc1
• InChI: InChI=1/C7H7NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4,8,11H,(H,9,10)

Potential Energy
Epot(MMFF94)=40.2315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.137 g/mol
• logS: -0.87855
• SlogP: 1.1859
• Reactive groups: 0

Topological Properties

• Globularity: 1.28207e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09879
• Sterimol/B3: 2.44105
• Sterimol/B4: 4.84801
• Sterimol/L: 11.5521

Surface and Volume Properties

• Accessible surface: 322.545
• Positive charged surface: 184.048
• Negative charged surface: 138.497
• Volume: 135.625
• Hydrophobic surface: 145.446
• Hydrophilic surface: 177.099

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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