MMsINC Database Search


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MMsINC code: MMs01246042

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)Nc1ccccc1CC)=O

InChI:

InChI=1/C19H21NO5/c1-4-13-8-5-6-9-14(13)20-17(21)12-25-19(22)18-15(23-2)10-7-11-16(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)=112.61 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.53949	SlogP: 3.06167	Reactive groups: 0

Topological Properties
Globularity: 0.101732	Sterimol/B1: 2.3535	Sterimol/B2: 5.6176	Sterimol/B3: 6.07916
Sterimol/B4: 6.95175	Sterimol/L: 16.7527

Surface and Volume Properties
Accessible surface: 638.724	Positive charged surface: 438.55	Negative charged surface: 200.174	Volume: 331.375
Hydrophobic surface: 539.463	Hydrophilic surface: 99.261

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.