ACROSORGANICS-ZINC00164148

MMsINC code: MMs00006111

• Type: Ionized
• Formula: C₈H₈NO₂-
• SMILES: O=C([O-])c1ccc(NC)cc1
• InChI: InChI=1/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=33.5299 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.157 g/mol
• logS: -1.41119
• SlogP: 0.0918
• Reactive groups: 0

Topological Properties

• Globularity: 0.0133853
• Sterimol/B1: 2.37858
• Sterimol/B2: 2.37874
• Sterimol/B3: 3.30459
• Sterimol/B4: 4.30699
• Sterimol/L: 11.7259

Surface and Volume Properties

• Accessible surface: 333.149
• Positive charged surface: 192.988
• Negative charged surface: 140.162
• Volume: 146.625
• Hydrophobic surface: 221.405
• Hydrophilic surface: 111.744

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• 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