MMsINC Database Search


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MMsINC code: MMs00005511

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

O=C([O-])Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1364 kcal/mol

Physical Properties
Molecular Weight: 180.139 g/mol	logS: -2.46643	SlogP: -0.11283	Reactive groups: 0

Topological Properties
Globularity: 0.0813586	Sterimol/B1: 2.54808	Sterimol/B2: 2.68432	Sterimol/B3: 3.0972
Sterimol/B4: 6.23834	Sterimol/L: 10.9588

Surface and Volume Properties
Accessible surface: 345.577	Positive charged surface: 130.607	Negative charged surface: 214.97	Volume: 151.125
Hydrophobic surface: 176.715	Hydrophilic surface: 168.862

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

MMs00005510
ACROSORGANICS-ZINC00156946