MMsINC Database Search


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MMsINC code: MMs00675824

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1ccccc1CC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.448 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.94921	SlogP: 2.68017	Reactive groups: 0

Topological Properties
Globularity: 0.123622	Sterimol/B1: 2.05557	Sterimol/B2: 4.27175	Sterimol/B3: 6.61584
Sterimol/B4: 8.50861	Sterimol/L: 16.2293

Surface and Volume Properties
Accessible surface: 645.172	Positive charged surface: 513.53	Negative charged surface: 131.641	Volume: 338.125
Hydrophobic surface: 572.669	Hydrophilic surface: 72.503

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.