MMsINC Database Search


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MMsINC code: MMs00803570

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(CC=C)c1ccc(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C17H17NO3/c1-2-12-20-16-10-8-14(9-11-16)18-17(19)13-21-15-6-4-3-5-7-15/h2-11H,1,12-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8205 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.9783	SlogP: 3.2689	Reactive groups: 0

Topological Properties
Globularity: 0.00954693	Sterimol/B1: 2.51581	Sterimol/B2: 3.06339	Sterimol/B3: 3.67079
Sterimol/B4: 3.97371	Sterimol/L: 20.9821

Surface and Volume Properties
Accessible surface: 559.807	Positive charged surface: 329.832	Negative charged surface: 229.975	Volume: 283.125
Hydrophobic surface: 440.871	Hydrophilic surface: 118.936

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.