MMsINC Database Search


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MMsINC code: MMs00595893

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

o1cccc1C(=O)NCC1(CCOCC1)c1ccccc1

InChI:

InChI=1/C17H19NO3/c19-16(15-7-4-10-21-15)18-13-17(8-11-20-12-9-17)14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6282 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.55609	SlogP: 2.7578	Reactive groups: 0

Topological Properties
Globularity: 0.208683	Sterimol/B1: 2.56203	Sterimol/B2: 3.56975	Sterimol/B3: 4.13405
Sterimol/B4: 8.40961	Sterimol/L: 13.5036

Surface and Volume Properties
Accessible surface: 518.599	Positive charged surface: 318.67	Negative charged surface: 199.929	Volume: 281
Hydrophobic surface: 462.732	Hydrophilic surface: 55.867

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.