MMsINC Database Search


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MMsINC code: MMs00615218

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(CC)c1ccccc1C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C17H19NO4/c1-4-22-15-8-6-5-7-13(15)17(19)18-14-11-12(20-2)9-10-16(14)21-3/h5-11H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.724 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.83322	SlogP: 3.3548	Reactive groups: 0

Topological Properties
Globularity: 0.0384916	Sterimol/B1: 2.5728	Sterimol/B2: 2.57392	Sterimol/B3: 3.57035
Sterimol/B4: 9.03542	Sterimol/L: 13.7791

Surface and Volume Properties
Accessible surface: 572.19	Positive charged surface: 418.192	Negative charged surface: 153.998	Volume: 294
Hydrophobic surface: 504.156	Hydrophilic surface: 68.034

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.