MMsINC Database Search


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MMsINC code: MMs01718001

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1c(cc(cc1C)\C=C(\C(=O)c1ccccc1)/C#N)C

InChI:

InChI=1/C18H15NO2/c1-12-8-14(9-13(2)17(12)20)10-16(11-19)18(21)15-6-4-3-5-7-15/h3-10,20H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.859 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.30946	SlogP: 3.79892	Reactive groups: 1

Topological Properties
Globularity: 0.0546149	Sterimol/B1: 2.40897	Sterimol/B2: 2.87748	Sterimol/B3: 4.07221
Sterimol/B4: 6.41941	Sterimol/L: 15.4143

Surface and Volume Properties
Accessible surface: 523.278	Positive charged surface: 287.03	Negative charged surface: 236.248	Volume: 276.875
Hydrophobic surface: 412.738	Hydrophilic surface: 110.54

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.