MMsINC Database Search


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MMsINC code: MMs00497877

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

o1cccc1C(=O)Nc1cc(OCC)c(OCC)cc1C#N

InChI:

InChI=1/C16H16N2O4/c1-3-20-14-8-11(10-17)12(9-15(14)21-4-2)18-16(19)13-6-5-7-22-13/h5-9H,3-4H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8919 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.21255	SlogP: 3.20098	Reactive groups: 0

Topological Properties
Globularity: 0.0185978	Sterimol/B1: 2.48047	Sterimol/B2: 2.70174	Sterimol/B3: 5.2816
Sterimol/B4: 7.60538	Sterimol/L: 16.8256

Surface and Volume Properties
Accessible surface: 576.304	Positive charged surface: 352.375	Negative charged surface: 223.928	Volume: 284.75
Hydrophobic surface: 401.843	Hydrophilic surface: 174.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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.