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ACROSORGANICS-ZINC00156530

MMsINC code: MMs00005447

Type: Ionized
Formula: C₇H₆NO₂-

SMILES:

O=C([O-])Cc1ncccc1

InChI:

InChI=1/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5554 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.13 g/mol	logS: -0.57098	SlogP: -0.62603	Reactive groups: 0

Topological Properties
Globularity: 0.0854145	Sterimol/B1: 2.48161	Sterimol/B2: 2.96725	Sterimol/B3: 3.3745
Sterimol/B4: 4.75939	Sterimol/L: 9.71102

Surface and Volume Properties
Accessible surface: 310.429	Positive charged surface: 165.175	Negative charged surface: 145.255	Volume: 128
Hydrophobic surface: 210.528	Hydrophilic surface: 99.901

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:

MMs00005446
ACROSORGANICS-ZINC00156530