MMsINC Database Search


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MMsINC code: MMs02301785

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)C(C#N)c1ccc(OC)cc1

InChI:

InChI=1/C16H15NO2/c1-18-14-7-3-12(4-8-14)16(11-17)13-5-9-15(19-2)10-6-13/h3-10,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9248 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.5405	SlogP: 3.35928	Reactive groups: 0

Topological Properties
Globularity: 0.130203	Sterimol/B1: 2.68284	Sterimol/B2: 3.1726	Sterimol/B3: 5.66038
Sterimol/B4: 6.05595	Sterimol/L: 15.1968

Surface and Volume Properties
Accessible surface: 500.86	Positive charged surface: 324.641	Negative charged surface: 176.219	Volume: 257.25
Hydrophobic surface: 412.858	Hydrophilic surface: 88.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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.