MMsINC Database Search


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MMsINC code: MMs03111597

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCOC(=O)CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C19H19NO3/c21-19(23-13-12-22-16-6-2-1-3-7-16)11-10-15-14-20-18-9-5-4-8-17(15)18/h1-9,14,20H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7065 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.84462	SlogP: 3.72267	Reactive groups: 1

Topological Properties
Globularity: 0.0801623	Sterimol/B1: 3.01834	Sterimol/B2: 3.40933	Sterimol/B3: 5.31565
Sterimol/B4: 5.36186	Sterimol/L: 18.4631

Surface and Volume Properties
Accessible surface: 613.542	Positive charged surface: 375.475	Negative charged surface: 233.29	Volume: 308.125
Hydrophobic surface: 521.423	Hydrophilic surface: 92.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.