MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02243484

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4417 kcal/mol

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

Topological Properties
Globularity: 0.0282054	Sterimol/B1: 2.15594	Sterimol/B2: 2.51012	Sterimol/B3: 2.52629
Sterimol/B4: 5.61944	Sterimol/L: 10.0383

Surface and Volume Properties
Accessible surface: 320.317	Positive charged surface: 150.459	Negative charged surface: 169.859	Volume: 134.875
Hydrophobic surface: 193.951	Hydrophilic surface: 126.366

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.