MMsINC Database Search


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MMsINC code: MMs00493989

Type: Tautomer
Formula: C₁₁H₇NO₅

SMILES:

OC=1c2c(ccc([N+](=O)[O-])c2)C(=O)C=1C(=O)C

InChI:

InChI=1/C11H7NO5/c1-5(13)9-10(14)7-3-2-6(12(16)17)4-8(7)11(9)15/h2-4,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2294 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -3.13062	SlogP: 1.6492	Reactive groups: 1

Topological Properties
Globularity: 0.00731205	Sterimol/B1: 2.37289	Sterimol/B2: 2.37721	Sterimol/B3: 3.75371
Sterimol/B4: 4.89358	Sterimol/L: 13.7004

Surface and Volume Properties
Accessible surface: 394.854	Positive charged surface: 181.829	Negative charged surface: 213.025	Volume: 190.125
Hydrophobic surface: 208.905	Hydrophilic surface: 185.949

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs00493988
CHEMBLOCK-ZINC00074595