ACROSORGANICS-ZINC00164385

MMsINC code: MMs00006122

• Type: Ionized
• Formula: C₈H₈NO₂-
• SMILES: O=C([O-])c1cc(N)c(cc1)C
• InChI: InChI=1/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=34.7408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.157 g/mol
• logS: -1.49608
• SlogP: -0.05928
• Reactive groups: 0

Topological Properties

• Globularity: 0.0173543
• Sterimol/B1: 2.37906
• Sterimol/B2: 2.37947
• Sterimol/B3: 3.3323
• Sterimol/B4: 4.91832
• Sterimol/L: 10.2972

Surface and Volume Properties

• Accessible surface: 331.34
• Positive charged surface: 172.826
• Negative charged surface: 158.514
• Volume: 145
• Hydrophobic surface: 187.139
• Hydrophilic surface: 144.201

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