MMsINC Database Search


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MMsINC code: MMs03189909

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1564 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -2.38596	SlogP: 1.91182	Reactive groups: 0

Topological Properties
Globularity: 0.0297448	Sterimol/B1: 2.12394	Sterimol/B2: 2.38217	Sterimol/B3: 2.51199
Sterimol/B4: 6.53105	Sterimol/L: 11.5025

Surface and Volume Properties
Accessible surface: 349.564	Positive charged surface: 198.141	Negative charged surface: 151.423	Volume: 153.375
Hydrophobic surface: 263.685	Hydrophilic surface: 85.879

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.