MMsINC Database Search


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MMsINC code: MMs00002634

Type: Neutral
Formula: C₆H₇NO₂

SMILES:

OCc1ccc[n+]([O-])c1

InChI:

InChI=1/C6H7NO2/c8-5-6-2-1-3-7(9)4-6/h1-4,8H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8532 kcal/mol

Physical Properties
Molecular Weight: 125.127 g/mol	logS: -0.23105	SlogP: 0.0787	Reactive groups: 0

Topological Properties
Globularity: 0.0561569	Sterimol/B1: 2.37761	Sterimol/B2: 2.41883	Sterimol/B3: 2.73034
Sterimol/B4: 5.37239	Sterimol/L: 9.64157

Surface and Volume Properties
Accessible surface: 297.349	Positive charged surface: 153.847	Negative charged surface: 143.502	Volume: 118.25
Hydrophobic surface: 190.32	Hydrophilic surface: 107.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.