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ALFAAESAR-ZINC00161450

MMsINC code: MMs00020452

Type: Neutral
Formula: C₈H₇NO₂

SMILES:

OC(=O)\C=C\c1ccncc1

InChI:

InChI=1/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2201 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.149 g/mol	logS: -0.60196	SlogP: 1.1794	Reactive groups: 0

Topological Properties
Globularity: 1.19202e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09863	Sterimol/B3: 2.54218
Sterimol/B4: 5.18529	Sterimol/L: 11.6338

Surface and Volume Properties
Accessible surface: 329.91	Positive charged surface: 201.36	Negative charged surface: 128.549	Volume: 141.125
Hydrophobic surface: 213.415	Hydrophilic surface: 116.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00020453
ALFAAESAR-ZINC00161450