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NCID-ZINC01843182

MMsINC code: MMs02371069

Type: Ionized
Formula: C₈H₉NO₂

SMILES:

O=C([O-])c1ccc[n+](c1)CC

InChI:

InChI=1/C8H9NO2/c1-2-9-5-3-4-7(6-9)8(10)11/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5602 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -0.55342	SlogP: -0.3761	Reactive groups: 0

Topological Properties
Globularity: 0.0848332	Sterimol/B1: 2.11231	Sterimol/B2: 3.42525	Sterimol/B3: 3.96836
Sterimol/B4: 4.94542	Sterimol/L: 10.9601

Surface and Volume Properties
Accessible surface: 339.766	Positive charged surface: 207.567	Negative charged surface: 132.199	Volume: 146.625
Hydrophobic surface: 194.615	Hydrophilic surface: 145.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs02371068
NCID-ZINC01843182