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MMsINC code: MMs01624212

Type: Tautomer
Formula: C₁₄H₁₁NO₃

SMILES:

OC(=O)c1ccccc1\C=C\C(=O)c1[nH]ccc1

InChI:

InChI=1/C14H11NO3/c16-13(12-6-3-9-15-12)8-7-10-4-1-2-5-11(10)14(17)18/h1-9,15H,(H,17,18)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3871 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -2.52905	SlogP: 2.609	Reactive groups: 1

Topological Properties
Globularity: 0.000897817	Sterimol/B1: 2.139	Sterimol/B2: 2.27492	Sterimol/B3: 2.55953
Sterimol/B4: 7.0413	Sterimol/L: 14.5935

Surface and Volume Properties
Accessible surface: 463.095	Positive charged surface: 227.763	Negative charged surface: 235.332	Volume: 227
Hydrophobic surface: 285.994	Hydrophilic surface: 177.101

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

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Parent related molecule:

MMs01624211
ENAMINE-ZINC05575332