MMsINC Database Search


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MMsINC code: MMs02190299

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O1C(=N\C(=C/C=C/c2ccccc2OC)\C1=O)c1ccccc1

InChI:

InChI=1/C19H15NO3/c1-22-17-13-6-5-8-14(17)11-7-12-16-19(21)23-18(20-16)15-9-3-2-4-10-15/h2-13H,1H3/b11-7+,16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7837 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -5.61321	SlogP: 3.5959	Reactive groups: 0

Topological Properties
Globularity: 0.00198766	Sterimol/B1: 2.37253	Sterimol/B2: 2.37755	Sterimol/B3: 4.86893
Sterimol/B4: 6.19549	Sterimol/L: 17.7244

Surface and Volume Properties
Accessible surface: 579.693	Positive charged surface: 328.984	Negative charged surface: 250.708	Volume: 296.75
Hydrophobic surface: 492.981	Hydrophilic surface: 86.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.