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MMsINC code: MMs01850201

Type: Tautomer
Formula: C₁₄H₁₅NO₃

SMILES:

O=C/1CCCC\C\1=C\Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H15NO3/c16-13-8-4-1-5-10(13)9-15-12-7-3-2-6-11(12)14(17)18/h2-3,6-7,9,15H,1,4-5,8H2,(H,17,18)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.332 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.39392	SlogP: 2.8237	Reactive groups: 1

Topological Properties
Globularity: 0.0273686	Sterimol/B1: 2.94759	Sterimol/B2: 2.98837	Sterimol/B3: 3.46745
Sterimol/B4: 6.33573	Sterimol/L: 13.9291

Surface and Volume Properties
Accessible surface: 459.682	Positive charged surface: 293.897	Negative charged surface: 165.785	Volume: 232.75
Hydrophobic surface: 351.18	Hydrophilic surface: 108.502

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:

MMs01850200
IBS-ZINC02395731