MMsINC Database Search


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MMsINC code: MMs00079678

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COc1ccccc1

InChI:

InChI=1/C16H17NO4/c1-19-13-8-9-14(15(10-13)20-2)17-16(18)11-21-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.844 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.53245	SlogP: 2.7213	Reactive groups: 0

Topological Properties
Globularity: 0.0129849	Sterimol/B1: 2.01846	Sterimol/B2: 2.54762	Sterimol/B3: 2.86444
Sterimol/B4: 8.33824	Sterimol/L: 17.9331

Surface and Volume Properties
Accessible surface: 550.999	Positive charged surface: 387.219	Negative charged surface: 163.78	Volume: 277.625
Hydrophobic surface: 484.329	Hydrophilic surface: 66.67

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.