MMsINC Database Search


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MMsINC code: MMs01462621

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(ccc1OC)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C19H21NO5/c1-13(14-7-5-4-6-8-14)20-18(21)12-25-19(22)15-9-10-16(23-2)17(11-15)24-3/h4-11,13H,12H2,1-3H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.867 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.13505	SlogP: 2.8335	Reactive groups: 0

Topological Properties
Globularity: 0.0288323	Sterimol/B1: 2.1303	Sterimol/B2: 3.21735	Sterimol/B3: 5.35304
Sterimol/B4: 6.32894	Sterimol/L: 19.6228

Surface and Volume Properties
Accessible surface: 645.576	Positive charged surface: 439.009	Negative charged surface: 206.568	Volume: 330.25
Hydrophobic surface: 531.022	Hydrophilic surface: 114.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.