MMsINC Database Search


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MMsINC code: MMs00530793

Type: Ionized
Formula: C₈H₆NO₅-

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1)C(=O)[O-]

InChI:

InChI=1/C8H7NO5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8046 kcal/mol

Physical Properties
Molecular Weight: 196.138 g/mol	logS: -2.45534	SlogP: -0.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0156213	Sterimol/B1: 2.38805	Sterimol/B2: 2.38903	Sterimol/B3: 4.03464
Sterimol/B4: 5.94537	Sterimol/L: 11.3013

Surface and Volume Properties
Accessible surface: 363.951	Positive charged surface: 164.082	Negative charged surface: 199.868	Volume: 160.25
Hydrophobic surface: 182.604	Hydrophilic surface: 181.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00530792
CHEMBLOCK-ZINC02244195