MMsINC Database Search


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MMsINC code: MMs00654470

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

o1ccc(C(=O)NCCc2ccccc2OC)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6421 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.3228	SlogP: 2.56909	Reactive groups: 0

Topological Properties
Globularity: 0.105041	Sterimol/B1: 2.04352	Sterimol/B2: 4.58093	Sterimol/B3: 4.96002
Sterimol/B4: 5.93847	Sterimol/L: 15.1116

Surface and Volume Properties
Accessible surface: 519.359	Positive charged surface: 324.865	Negative charged surface: 194.494	Volume: 259.25
Hydrophobic surface: 468.697	Hydrophilic surface: 50.662

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.