MMsINC Database Search


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MMsINC code: MMs02157366

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1ccc(OC)cc1C(=O)c1ccc(N)cc1

InChI:

InChI=1/C15H15NO3/c1-18-12-7-8-14(19-2)13(9-12)15(17)10-3-5-11(16)6-4-10/h3-9H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8084 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.27933	SlogP: 2.517	Reactive groups: 0

Topological Properties
Globularity: 0.131847	Sterimol/B1: 2.39715	Sterimol/B2: 3.31503	Sterimol/B3: 5.13652
Sterimol/B4: 7.45796	Sterimol/L: 14.481

Surface and Volume Properties
Accessible surface: 489.918	Positive charged surface: 342.968	Negative charged surface: 146.95	Volume: 249.875
Hydrophobic surface: 382.461	Hydrophilic surface: 107.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.