MMsINC Database Search


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MMsINC code: MMs02573847

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(CC)C(=O)/C(=C(\C)/c1ccc(cc1)-c1ccccc1)/C#N

InChI:

InChI=1/C19H17NO2/c1-3-22-19(21)18(13-20)14(2)15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12H,3H2,1-2H3/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1989 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.74338	SlogP: 4.21378	Reactive groups: 0

Topological Properties
Globularity: 0.0786352	Sterimol/B1: 2.54849	Sterimol/B2: 2.85504	Sterimol/B3: 3.99023
Sterimol/B4: 8.7424	Sterimol/L: 15.7082

Surface and Volume Properties
Accessible surface: 564.615	Positive charged surface: 322.291	Negative charged surface: 231.029	Volume: 297.25
Hydrophobic surface: 457.29	Hydrophilic surface: 107.325

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.