MMsINC Database Search


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MMsINC code: MMs00116755

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(CC)C(=O)/C(=C\c1ccc(cc1)C(C)C)/C#N

InChI:

InChI=1/C15H17NO2/c1-4-18-15(17)14(10-16)9-12-5-7-13(8-6-12)11(2)3/h5-9,11H,4H2,1-3H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8653 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -4.49096	SlogP: 3.28008	Reactive groups: 0

Topological Properties
Globularity: 0.0380676	Sterimol/B1: 3.14689	Sterimol/B2: 3.30071	Sterimol/B3: 3.64053
Sterimol/B4: 4.78445	Sterimol/L: 17.0966

Surface and Volume Properties
Accessible surface: 511.366	Positive charged surface: 319.879	Negative charged surface: 191.488	Volume: 257.375
Hydrophobic surface: 351.209	Hydrophilic surface: 160.157

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.