MMsINC Database Search


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MMsINC code: MMs01522621

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC(=O)NCc1ccccc1OC)c1cc(OC)ccc1C(=O)C

InChI:

InChI=1/C19H21NO5/c1-13(21)16-9-8-15(23-2)10-18(16)25-12-19(22)20-11-14-6-4-5-7-17(14)24-3/h4-10H,11-12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.406 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.78876	SlogP: 2.868	Reactive groups: 0

Topological Properties
Globularity: 0.0761028	Sterimol/B1: 2.54977	Sterimol/B2: 4.73146	Sterimol/B3: 4.90298
Sterimol/B4: 9.50553	Sterimol/L: 16.7459

Surface and Volume Properties
Accessible surface: 637.645	Positive charged surface: 449.799	Negative charged surface: 187.846	Volume: 329.125
Hydrophobic surface: 537.509	Hydrophilic surface: 100.136

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.