MMsINC Database Search


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MMsINC code: MMs02320834

Type: Ionized
Formula: C₈H₆NO₅-

SMILES:

Oc1cc(C(=O)[O-])c([N+](=O)[O-])cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8531 kcal/mol

Physical Properties
Molecular Weight: 196.138 g/mol	logS: -2.20348	SlogP: -0.02768	Reactive groups: 0

Topological Properties
Globularity: 0.0431585	Sterimol/B1: 2.66057	Sterimol/B2: 2.98566	Sterimol/B3: 3.67521
Sterimol/B4: 4.80163	Sterimol/L: 10.2137

Surface and Volume Properties
Accessible surface: 354.795	Positive charged surface: 133.534	Negative charged surface: 221.261	Volume: 156.75
Hydrophobic surface: 158.767	Hydrophilic surface: 196.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02320833
NCID-ZINC01688238