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MMsINC code: MMs01838067

Type: Tautomer
Formula: C₁₃H₁₃NO₃

SMILES:

O=C/1CCC\C\1=C/Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H13NO3/c15-12-3-1-2-10(12)8-14-11-6-4-9(5-7-11)13(16)17/h4-8,14H,1-3H2,(H,16,17)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7025 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -1.8787	SlogP: 2.4336	Reactive groups: 1

Topological Properties
Globularity: 0.012565	Sterimol/B1: 2.57846	Sterimol/B2: 2.63282	Sterimol/B3: 2.90247
Sterimol/B4: 5.70565	Sterimol/L: 15.0257

Surface and Volume Properties
Accessible surface: 451.36	Positive charged surface: 260.431	Negative charged surface: 190.929	Volume: 218.875
Hydrophobic surface: 302.258	Hydrophilic surface: 149.102

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:

MMs01838066
IBS-ZINC02343536