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ALFAAESAR-ZINC02582042

MMsINC code: MMs00024126

Type: Ionized
Formula: C₇H₆NO₂-

SMILES:

O=C([O-])c1cnccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5405 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.13 g/mol	logS: -0.83051	SlogP: -0.24648	Reactive groups: 0

Topological Properties
Globularity: 0.039666	Sterimol/B1: 2.30694	Sterimol/B2: 2.43839	Sterimol/B3: 2.47248
Sterimol/B4: 6.04937	Sterimol/L: 9.34218

Surface and Volume Properties
Accessible surface: 301.355	Positive charged surface: 176.597	Negative charged surface: 124.758	Volume: 127.375
Hydrophobic surface: 201.86	Hydrophilic surface: 99.495

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00024125
ALFAAESAR-ZINC02582042