ACROSORGANICS-ZINC00084153

MMsINC code: MMs00003850

• Type: Ionized
• Formula: C₁₀H₆NO₂-
• SMILES: O=C([O-])c1nc2c(cc1)cccc2
• InChI: InChI=1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=61.7442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.163 g/mol
• logS: -2.35619
• SlogP: 0.5983
• Reactive groups: 0

Topological Properties

• Globularity: 1.78807e-08
• Sterimol/B1: 2.09713
• Sterimol/B2: 2.09782
• Sterimol/B3: 3.85917
• Sterimol/B4: 4.38578
• Sterimol/L: 11.6624

Surface and Volume Properties

• Accessible surface: 347.073
• Positive charged surface: 153.843
• Negative charged surface: 187.694
• Volume: 159.125
• Hydrophobic surface: 240.099
• Hydrophilic surface: 106.974

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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