MMsINC Database Search


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MMsINC code: MMs01719045

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C(/C#N)\C(OCc1ccccc1C#N)=O

InChI:

InChI=1/C19H14N2O3/c1-23-18-8-6-14(7-9-18)10-17(12-21)19(22)24-13-16-5-3-2-4-15(16)11-20/h2-10H,13H2,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.682 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -4.8286	SlogP: 3.48367	Reactive groups: 0

Topological Properties
Globularity: 0.0119129	Sterimol/B1: 2.5314	Sterimol/B2: 3.00571	Sterimol/B3: 3.02178
Sterimol/B4: 6.43796	Sterimol/L: 18.6236

Surface and Volume Properties
Accessible surface: 587.666	Positive charged surface: 327.26	Negative charged surface: 260.406	Volume: 307
Hydrophobic surface: 415.879	Hydrophilic surface: 171.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.