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MMsINC code: MMs01838066

Type: Neutral
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)=53.3731 kcal/mol

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

Topological Properties
Globularity: 0.01249	Sterimol/B1: 2.64459	Sterimol/B2: 2.68097	Sterimol/B3: 2.84533
Sterimol/B4: 4.95175	Sterimol/L: 15.2247

Surface and Volume Properties
Accessible surface: 449.504	Positive charged surface: 264.446	Negative charged surface: 185.058	Volume: 217.25
Hydrophobic surface: 309.707	Hydrophilic surface: 139.797

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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Ions/Tautomers related molecules

MMs01838068
IBS-ZINC02343536