MMsINC Database Search


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MMsINC code: MMs02325046

Type: Tautomer
Formula: C₁₀H₇NO₅

SMILES:

O1C(=O)/C(/C=C1C)=C/c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H7NO5/c1-6-4-7(10(12)15-6)5-8-2-3-9(16-8)11(13)14/h2-5H,1H3/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8556 kcal/mol

Physical Properties
Molecular Weight: 221.168 g/mol	logS: -4.18286	SlogP: 2.0318	Reactive groups: 0

Topological Properties
Globularity: 0.00660677	Sterimol/B1: 2.09842	Sterimol/B2: 2.51202	Sterimol/B3: 4.14719
Sterimol/B4: 4.7107	Sterimol/L: 13.4614

Surface and Volume Properties
Accessible surface: 404.474	Positive charged surface: 189.439	Negative charged surface: 215.035	Volume: 184.75
Hydrophobic surface: 257.741	Hydrophilic surface: 146.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02325045
NCID-ZINC01693552