NCID-ZINC01621963

MMsINC code: MMs02269784

• Type: Neutral
• Formula: C₁₀H₇NO₃
• SMILES: OC(=O)c1[n+]([O-])cc2c(c1)cccc2
• InChI: InChI=1/C10H7NO3/c12-10(13)9-5-7-3-1-2-4-8(7)6-11(9)14/h1-6H,(H,12,13)

Potential Energy
Epot(MMFF94)=47.6523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.17 g/mol
• logS: -2.46023
• SlogP: 1.1714
• Reactive groups: 0

Topological Properties

• Globularity: 1.31431e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09961
• Sterimol/B3: 3.06598
• Sterimol/B4: 5.17932
• Sterimol/L: 12.0444

Surface and Volume Properties

• Accessible surface: 361.348
• Positive charged surface: 168.48
• Negative charged surface: 181.796
• Volume: 166.125
• Hydrophobic surface: 238.525
• Hydrophilic surface: 122.823

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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