MMsINC Database Search


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MMsINC code: MMs02310154

Type: Ionized
Formula: C₉H₆NO₆-

SMILES:

O1c2cc(CC(=O)[O-])c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C9H7NO6/c11-9(12)2-5-1-7-8(16-4-15-7)3-6(5)10(13)14/h1,3H,2,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9635 kcal/mol

Physical Properties
Molecular Weight: 224.148 g/mol	logS: -2.42153	SlogP: -0.38413	Reactive groups: 0

Topological Properties
Globularity: 0.087846	Sterimol/B1: 2.64339	Sterimol/B2: 3.02262	Sterimol/B3: 3.70206
Sterimol/B4: 5.88193	Sterimol/L: 10.8226

Surface and Volume Properties
Accessible surface: 374.947	Positive charged surface: 169.863	Negative charged surface: 205.083	Volume: 172.125
Hydrophobic surface: 169.061	Hydrophilic surface: 205.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02310153
NCID-ZINC01674639