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MICROSOURCE-ZINC00001082

MMsINC code: MMs02187695

Type: Ionized
Formula: C₇H₇NO₂

SMILES:

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

InChI:

InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.868 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -0.22621	SlogP: -0.7662	Reactive groups: 0

Topological Properties
Globularity: 0.0239051	Sterimol/B1: 2.24967	Sterimol/B2: 2.48075	Sterimol/B3: 3.44273
Sterimol/B4: 5.22403	Sterimol/L: 10.1176

Surface and Volume Properties
Accessible surface: 308.391	Positive charged surface: 203.551	Negative charged surface: 104.84	Volume: 130.375
Hydrophobic surface: 163.266	Hydrophilic surface: 145.125

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:

MMs02187694
MICROSOURCE-ZINC00001082