MMsINC Database Search


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MMsINC code: MMs02125742

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

Oc1cc(ccc1O)\C=C(/C(=O)NC(C)c1ccccc1)\C#N

InChI:

InChI=1/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7588 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.795	SlogP: 2.97768	Reactive groups: 0

Topological Properties
Globularity: 0.0398814	Sterimol/B1: 2.27707	Sterimol/B2: 2.45652	Sterimol/B3: 4.31339
Sterimol/B4: 6.68222	Sterimol/L: 16.9154

Surface and Volume Properties
Accessible surface: 566.099	Positive charged surface: 312.51	Negative charged surface: 253.59	Volume: 297.875
Hydrophobic surface: 365.892	Hydrophilic surface: 200.207

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.