MMsINC Database Search


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MMsINC code: MMs02656564

Type: Neutral
Formula: C₆H₇NO₂

SMILES:

O(C)c1ccc[n+]([O-])c1

InChI:

InChI=1/C6H7NO2/c1-9-6-3-2-4-7(8)5-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3823 kcal/mol

Physical Properties
Molecular Weight: 125.127 g/mol	logS: -0.51041	SlogP: 0.3286	Reactive groups: 0

Topological Properties
Globularity: 0.0231445	Sterimol/B1: 2.37468	Sterimol/B2: 2.37542	Sterimol/B3: 3.90798
Sterimol/B4: 4.56741	Sterimol/L: 9.76922

Surface and Volume Properties
Accessible surface: 297.558	Positive charged surface: 166.46	Negative charged surface: 131.098	Volume: 118.125
Hydrophobic surface: 243.774	Hydrophilic surface: 53.784

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