MMsINC Database Search


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MMsINC code: MMs01421122

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H21NO6/c1-4-25-14-7-5-13(6-8-14)19(22)26-12-18(21)20-16-10-9-15(23-2)11-17(16)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)=113.008 kcal/mol

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

Topological Properties
Globularity: 0.0172848	Sterimol/B1: 2.99031	Sterimol/B2: 3.57532	Sterimol/B3: 3.72064
Sterimol/B4: 7.06675	Sterimol/L: 19.5768

Surface and Volume Properties
Accessible surface: 666.577	Positive charged surface: 475.462	Negative charged surface: 191.115	Volume: 339.875
Hydrophobic surface: 538.853	Hydrophilic surface: 127.724

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.