MMsINC Database Search


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MMsINC code: MMs01463944

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC(OCC(=O)NCc1ccc(OC)cc1)=O)c1cc(ccc1)C

InChI:

InChI=1/C19H21NO5/c1-14-4-3-5-17(10-14)24-13-19(22)25-12-18(21)20-11-15-6-8-16(23-2)9-7-15/h3-10H,11-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8714 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.3082	SlogP: 2.50842	Reactive groups: 1

Topological Properties
Globularity: 0.0192131	Sterimol/B1: 2.47126	Sterimol/B2: 3.65502	Sterimol/B3: 3.79614
Sterimol/B4: 5.7619	Sterimol/L: 23.3231

Surface and Volume Properties
Accessible surface: 667.022	Positive charged surface: 433.762	Negative charged surface: 233.26	Volume: 330.875
Hydrophobic surface: 548.923	Hydrophilic surface: 118.099

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.