APOLLO-ZINC00085812

MMsINC code: MMs00042515

• Type: Tautomer
• Formula: C₉H₅NO₄
• SMILES: OC1=CC(=O)c2c1c([N+](=O)[O-])ccc2
• InChI: InChI=1/C9H5NO4/c11-7-4-8(12)9-5(7)2-1-3-6(9)10(13)14/h1-4,12H

Potential Energy
Epot(MMFF94)=61.6174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.142 g/mol
• logS: -2.78232
• SlogP: 1.69
• Reactive groups: 1

Topological Properties

• Globularity: 2.50777e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09843
• Sterimol/B3: 3.62767
• Sterimol/B4: 5.95401
• Sterimol/L: 9.70204

Surface and Volume Properties

• Accessible surface: 341.417
• Positive charged surface: 157.766
• Negative charged surface: 183.652
• Volume: 155
• Hydrophobic surface: 183.567
• Hydrophilic surface: 157.85

Pharmacophoric Properties

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