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MMsINC code: MMs03142103

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(CC(=O)Nc1cc(OC)c(OC)cc1C(O)=O)c1c(cccc1C)C

InChI:

InChI=1/C19H21NO6/c1-11-6-5-7-12(2)18(11)26-10-17(21)20-14-9-16(25-4)15(24-3)8-13(14)19(22)23/h5-9H,10H2,1-4H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.597 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.82279	SlogP: 3.03634	Reactive groups: 0

Topological Properties
Globularity: 0.0676272	Sterimol/B1: 2.42335	Sterimol/B2: 4.00083	Sterimol/B3: 5.9065
Sterimol/B4: 7.65507	Sterimol/L: 18.5776

Surface and Volume Properties
Accessible surface: 629.771	Positive charged surface: 440.233	Negative charged surface: 189.539	Volume: 333
Hydrophobic surface: 490.542	Hydrophilic surface: 139.229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03142104
PUBCHEM-ZINC04616616