MMsINC Database Search


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MMsINC code: MMs01225904

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C18H15NO2/c1-2-21-18(20)17(13-19)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6372 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.41298	SlogP: 3.82368	Reactive groups: 0

Topological Properties
Globularity: 0.0129606	Sterimol/B1: 2.73679	Sterimol/B2: 3.07278	Sterimol/B3: 3.15896
Sterimol/B4: 5.45249	Sterimol/L: 18.8925

Surface and Volume Properties
Accessible surface: 543.038	Positive charged surface: 292.853	Negative charged surface: 240.206	Volume: 277.5
Hydrophobic surface: 421.21	Hydrophilic surface: 121.828

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.