MMsINC Database Search


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MMsINC code: MMs00279920

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC)c1cc(ccc1OCC(=O)Nc1ccc(OCC)cc1)C=O

InChI:

InChI=1/C19H21NO5/c1-3-23-16-8-6-15(7-9-16)20-19(22)13-25-17-10-5-14(12-21)11-18(17)24-4-2/h5-12H,3-4,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.016 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.19298	SlogP: 3.314	Reactive groups: 1

Topological Properties
Globularity: 0.0125876	Sterimol/B1: 2.74186	Sterimol/B2: 3.08083	Sterimol/B3: 5.23277
Sterimol/B4: 5.8717	Sterimol/L: 20.7882

Surface and Volume Properties
Accessible surface: 658.089	Positive charged surface: 441.839	Negative charged surface: 216.25	Volume: 331.5
Hydrophobic surface: 480.187	Hydrophilic surface: 177.902

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.