MMsINC Database Search


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MMsINC code: MMs00005669

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

OCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6664 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -1.94613	SlogP: 1.3535	Reactive groups: 0

Topological Properties
Globularity: 0.0370463	Sterimol/B1: 2.17342	Sterimol/B2: 2.42002	Sterimol/B3: 2.93989
Sterimol/B4: 4.81474	Sterimol/L: 10.9976

Surface and Volume Properties
Accessible surface: 326.291	Positive charged surface: 160.328	Negative charged surface: 165.963	Volume: 134.375
Hydrophobic surface: 179.64	Hydrophilic surface: 146.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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.