MMsINC Database Search


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MMsINC code: MMs00019225

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)c1ccccc1Nc1cccc(C)c1C

InChI:

InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0328 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.60899	SlogP: 3.74524	Reactive groups: 0

Topological Properties
Globularity: 0.17555	Sterimol/B1: 3.73633	Sterimol/B2: 3.81059	Sterimol/B3: 4.03451
Sterimol/B4: 4.4821	Sterimol/L: 13.3433

Surface and Volume Properties
Accessible surface: 459.166	Positive charged surface: 275.846	Negative charged surface: 183.319	Volume: 241.125
Hydrophobic surface: 373.788	Hydrophilic surface: 85.378

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00019226
ALFAAESAR-ZINC00020241