MMsINC Database Search


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MMsINC code: MMs01408279

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(CC)c1ccc(cc1OC)C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C19H21NO6/c1-4-25-16-10-5-13(11-17(16)24-3)19(22)26-12-18(21)20-14-6-8-15(23-2)9-7-14/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)=115.291 kcal/mol

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

Topological Properties
Globularity: 0.0116432	Sterimol/B1: 2.57327	Sterimol/B2: 2.87794	Sterimol/B3: 3.15924
Sterimol/B4: 8.17125	Sterimol/L: 20.8754

Surface and Volume Properties
Accessible surface: 669.529	Positive charged surface: 478.664	Negative charged surface: 190.864	Volume: 338.375
Hydrophobic surface: 536.396	Hydrophilic surface: 133.133

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.