MMsINC Database Search


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MMsINC code: MMs00007759

Type: Neutral
Formula: C₆H₇NO₂

SMILES:

OCc1cc[n+]([O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0911 kcal/mol

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

Topological Properties
Globularity: 0.0543932	Sterimol/B1: 2.23543	Sterimol/B2: 2.43063	Sterimol/B3: 2.87184
Sterimol/B4: 4.81397	Sterimol/L: 10.3145

Surface and Volume Properties
Accessible surface: 297.275	Positive charged surface: 156.647	Negative charged surface: 140.628	Volume: 120.875
Hydrophobic surface: 188.902	Hydrophilic surface: 108.373

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.