MMsINC Database Search


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MMsINC code: MMs00005670

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

OCc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C7H7NO3/c9-5-6-3-1-2-4-7(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)=45.709 kcal/mol

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

Topological Properties
Globularity: 0.0235481	Sterimol/B1: 2.37347	Sterimol/B2: 2.37562	Sterimol/B3: 2.46221
Sterimol/B4: 6.65027	Sterimol/L: 9.67908

Surface and Volume Properties
Accessible surface: 316.676	Positive charged surface: 159.028	Negative charged surface: 157.648	Volume: 133.75
Hydrophobic surface: 192.176	Hydrophilic surface: 124.5

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.