MMsINC Database Search


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MMsINC code: MMs00141120

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

o1cccc1C(=O)NCc1ccc(OC(C)C)cc1

InChI:

InChI=1/C15H17NO3/c1-11(2)19-13-7-5-12(6-8-13)10-16-15(17)14-4-3-9-18-14/h3-9,11H,10H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3211 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.75528	SlogP: 3.2632	Reactive groups: 0

Topological Properties
Globularity: 0.0579414	Sterimol/B1: 2.39585	Sterimol/B2: 3.58742	Sterimol/B3: 5.18622
Sterimol/B4: 5.19974	Sterimol/L: 16.7502

Surface and Volume Properties
Accessible surface: 527.755	Positive charged surface: 315.481	Negative charged surface: 212.274	Volume: 258.875
Hydrophobic surface: 419.416	Hydrophilic surface: 108.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.