MMsINC Database Search


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MMsINC code: MMs01435849

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C16H16N2O3/c1-20-14-7-3-12(4-8-14)5-9-15(19)18-13-6-10-16(21-2)17-11-13/h3-11H,1-2H3,(H,18,19)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5498 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.01457	SlogP: 2.7507	Reactive groups: 0

Topological Properties
Globularity: 0.00981344	Sterimol/B1: 2.32353	Sterimol/B2: 2.71249	Sterimol/B3: 3.04493
Sterimol/B4: 5.70986	Sterimol/L: 20.3614

Surface and Volume Properties
Accessible surface: 558.736	Positive charged surface: 391.562	Negative charged surface: 167.174	Volume: 276
Hydrophobic surface: 475.816	Hydrophilic surface: 82.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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.