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MMsINC code: MMs00112816

Type: Tautomer
Formula: C₁₆H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C(\O)/Nc1ccccc1

InChI:

InChI=1/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(18)11-16(19)17-13-5-3-2-4-6-13/h2-11,17,19H,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5001 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.56683	SlogP: 3.3894	Reactive groups: 1

Topological Properties
Globularity: 0.0430522	Sterimol/B1: 2.89071	Sterimol/B2: 3.66248	Sterimol/B3: 3.82738
Sterimol/B4: 4.6511	Sterimol/L: 17.2555

Surface and Volume Properties
Accessible surface: 508.342	Positive charged surface: 309.772	Negative charged surface: 198.57	Volume: 262.5
Hydrophobic surface: 425.09	Hydrophilic surface: 83.252

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:

MMs00112815
ASINEX-ZINC00298402