MMsINC Database Search


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MMsINC code: MMs02190298

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)=98.7076 kcal/mol

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

Topological Properties
Globularity: 0.001623	Sterimol/B1: 2.37216	Sterimol/B2: 2.37792	Sterimol/B3: 2.57116
Sterimol/B4: 7.27246	Sterimol/L: 18.5844

Surface and Volume Properties
Accessible surface: 575.138	Positive charged surface: 331.835	Negative charged surface: 243.302	Volume: 297.75
Hydrophobic surface: 496.634	Hydrophilic surface: 78.504

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.