MMsINC Database Search


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MMsINC code: MMs00610154

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C15H15NO2/c17-14-9-7-13(8-10-14)16-15(18)11-6-12-4-2-1-3-5-12/h1-5,7-10,17H,6,11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6112 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.93631	SlogP: 2.96347	Reactive groups: 0

Topological Properties
Globularity: 0.0395917	Sterimol/B1: 2.86198	Sterimol/B2: 3.40582	Sterimol/B3: 3.51185
Sterimol/B4: 3.8428	Sterimol/L: 17.0894

Surface and Volume Properties
Accessible surface: 494.518	Positive charged surface: 295.225	Negative charged surface: 199.293	Volume: 244
Hydrophobic surface: 399.032	Hydrophilic surface: 95.486

Pharmacophoric Properties
Hydrogen bond donors: 2	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.