MMsINC Database Search


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MMsINC code: MMs03188500

Type: Neutral
Formula: C₁₉H₁₅NO₂

SMILES:

O(C(=O)C)c1cc(ccc1)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H15NO2/c1-14(21)22-18-7-4-5-15(13-18)9-11-17-12-10-16-6-2-3-8-19(16)20-17/h2-13H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9825 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -4.72714	SlogP: 4.3305	Reactive groups: 0

Topological Properties
Globularity: 0.00889441	Sterimol/B1: 2.71463	Sterimol/B2: 2.89702	Sterimol/B3: 2.90501
Sterimol/B4: 7.25881	Sterimol/L: 17.8005

Surface and Volume Properties
Accessible surface: 558.269	Positive charged surface: 297.247	Negative charged surface: 256.013	Volume: 288.125
Hydrophobic surface: 495.73	Hydrophilic surface: 62.539

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.