MMsINC Database Search


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MMsINC code: MMs00960191

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

o1nc(cc1-c1ccc(OC)cc1)C(=O)Nc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H20N2O6/c1-24-14-7-5-12(6-8-14)16-11-15(22-28-16)20(23)21-13-9-17(25-2)19(27-4)18(10-13)26-3/h5-11H,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.525 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.75084	SlogP: 3.6283	Reactive groups: 0

Topological Properties
Globularity: 0.0145604	Sterimol/B1: 2.50397	Sterimol/B2: 3.4251	Sterimol/B3: 5.05655
Sterimol/B4: 6.32838	Sterimol/L: 21.6977

Surface and Volume Properties
Accessible surface: 672.661	Positive charged surface: 495.354	Negative charged surface: 177.307	Volume: 351.875
Hydrophobic surface: 569.199	Hydrophilic surface: 103.462

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.