MMsINC Database Search


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MMsINC code: MMs03870539

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C(C)C)C(=O)/C(=C\c1ccc(cc1C)C)/C#N

InChI:

InChI=1/C15H17NO2/c1-10(2)18-15(17)14(9-16)8-13-6-5-11(3)7-12(13)4/h5-8,10H,1-4H3/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7637 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -4.26165	SlogP: 3.16202	Reactive groups: 0

Topological Properties
Globularity: 0.102895	Sterimol/B1: 2.13924	Sterimol/B2: 3.23474	Sterimol/B3: 3.52887
Sterimol/B4: 8.37219	Sterimol/L: 13.1868

Surface and Volume Properties
Accessible surface: 502.42	Positive charged surface: 308.41	Negative charged surface: 194.01	Volume: 255.25
Hydrophobic surface: 366.665	Hydrophilic surface: 135.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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.