MMsINC Database Search


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MMsINC code: MMs01234822

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

InChI=1/C19H21NO6/c1-4-25-14-10-8-13(9-11-14)20-17(21)12-26-19(22)18-15(23-2)6-5-7-16(18)24-3/h5-11H,4,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.687 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -4.24139	SlogP: 2.898	Reactive groups: 0

Topological Properties
Globularity: 0.0557357	Sterimol/B1: 2.52635	Sterimol/B2: 5.51471	Sterimol/B3: 5.71373
Sterimol/B4: 6.10879	Sterimol/L: 19.9914

Surface and Volume Properties
Accessible surface: 672.893	Positive charged surface: 475.688	Negative charged surface: 197.205	Volume: 340
Hydrophobic surface: 550.496	Hydrophilic surface: 122.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.