MMsINC Database Search


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MMsINC code: MMs00011276

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.019 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -1.97363	SlogP: 1.60882	Reactive groups: 0

Topological Properties
Globularity: 0.0415115	Sterimol/B1: 2.44583	Sterimol/B2: 2.46245	Sterimol/B3: 2.48747
Sterimol/B4: 5.69189	Sterimol/L: 9.68625

Surface and Volume Properties
Accessible surface: 315.348	Positive charged surface: 150.686	Negative charged surface: 164.662	Volume: 133.5
Hydrophobic surface: 190.378	Hydrophilic surface: 124.97

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.