MMsINC Database Search


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MMsINC code: MMs02648922

Type: Tautomer
Formula: C₁₅H₁₁NO₄

SMILES:

O=C(\C=C(\O)/c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C15H11NO4/c17-14(11-4-2-1-3-5-11)10-15(18)12-6-8-13(9-7-12)16(19)20/h1-10,18H/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.842 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.42782	SlogP: 3.3766	Reactive groups: 1

Topological Properties
Globularity: 0.0454708	Sterimol/B1: 2.82566	Sterimol/B2: 3.31244	Sterimol/B3: 3.71492
Sterimol/B4: 6.08263	Sterimol/L: 15.0841

Surface and Volume Properties
Accessible surface: 473.071	Positive charged surface: 218.372	Negative charged surface: 254.699	Volume: 243.5
Hydrophobic surface: 334.648	Hydrophilic surface: 138.423

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

MMs02648919
PUBCHEM-ZINC00275250