MMsINC Database Search


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MMsINC code: MMs02176118

Type: Neutral
Formula: C₈H₇NO₄

SMILES:

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

InChI:

InChI=1/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5367 kcal/mol

Physical Properties
Molecular Weight: 181.147 g/mol	logS: -2.61843	SlogP: 1.60142	Reactive groups: 0

Topological Properties
Globularity: 0.0157925	Sterimol/B1: 2.09906	Sterimol/B2: 2.32261	Sterimol/B3: 2.50564
Sterimol/B4: 6.10216	Sterimol/L: 11.0486

Surface and Volume Properties
Accessible surface: 342.566	Positive charged surface: 158.231	Negative charged surface: 184.335	Volume: 154
Hydrophobic surface: 175.33	Hydrophilic surface: 167.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02176119
MDPI-ZINC01757885