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ACROSORGANICS-ZINC00389566

MMsINC code: MMs00007165

Type: Ionized
Formula: C₈H₈NO₂-

SMILES:

O=C([O-])c1cccc(N)c1C

InChI:

InChI=1/C8H9NO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,9H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6865 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: 0.0416349	Sterimol/B1: 1.969	Sterimol/B2: 2.3112	Sterimol/B3: 2.74014
Sterimol/B4: 6.87746	Sterimol/L: 9.9199

Surface and Volume Properties
Accessible surface: 322.728	Positive charged surface: 171.011	Negative charged surface: 151.717	Volume: 144
Hydrophobic surface: 188.972	Hydrophilic surface: 133.756

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

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Parent related molecule:

MMs00007164
ACROSORGANICS-ZINC00389566