NCID-ZINC01674856

MMsINC code: MMs02310273

• Type: Ionized
• Formula: C₇H₆NO₃-
• SMILES: O=C([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)/p-1

Potential Energy
Epot(MMFF94)=38.296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.129 g/mol
• logS: -1.139
• SlogP: -0.1488
• Reactive groups: 0

Topological Properties

• Globularity: 0.00939257
• Sterimol/B1: 2.097
• Sterimol/B2: 2.2569
• Sterimol/B3: 2.61614
• Sterimol/B4: 4.87161
• Sterimol/L: 10.8718

Surface and Volume Properties

• Accessible surface: 314.63
• Positive charged surface: 148.773
• Negative charged surface: 165.857
• Volume: 134.5
• Hydrophobic surface: 141.343
• Hydrophilic surface: 173.287

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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