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MMsINC code: MMs03234286

Type: Tautomer
Formula: C₁₅H₁₇NO₃

SMILES:

OC=1CCCC(=O)C=1\C=N\CCc1ccc(O)cc1

InChI:

InChI=1/C15H17NO3/c17-12-6-4-11(5-7-12)8-9-16-10-13-14(18)2-1-3-15(13)19/h4-7,10,17-18H,1-3,8-9H2/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10488e+08 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -1.82057	SlogP: 2.57057	Reactive groups: 1

Topological Properties
Globularity: 0.026916	Sterimol/B1: 2.53239	Sterimol/B2: 3.27762	Sterimol/B3: 3.58427
Sterimol/B4: 4.86357	Sterimol/L: 17.1351

Surface and Volume Properties
Accessible surface: 511.604	Positive charged surface: 335.661	Negative charged surface: 175.943	Volume: 256.125
Hydrophobic surface: 370.805	Hydrophilic surface: 140.799

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs03234284
PUBCHEM-ZINC05294633