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MMsINC code: MMs02538071

Type: Tautomer
Formula: C₁₅H₁₇NO₃

SMILES:

O=C1/C(/CCCC1C)=C\Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H17NO3/c1-10-5-4-6-11(14(10)17)9-16-13-8-3-2-7-12(13)15(18)19/h2-3,7-10,16H,4-6H2,1H3,(H,18,19)/b11-9-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2876 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -2.59569	SlogP: 3.0697	Reactive groups: 1

Topological Properties
Globularity: 0.0413251	Sterimol/B1: 2.49369	Sterimol/B2: 3.23182	Sterimol/B3: 4.14796
Sterimol/B4: 6.41434	Sterimol/L: 14.1208

Surface and Volume Properties
Accessible surface: 479.342	Positive charged surface: 314.328	Negative charged surface: 165.014	Volume: 251.375
Hydrophobic surface: 362.749	Hydrophilic surface: 116.593

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02538070
NIH-ZINC06499057