MMsINC Database Search


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MMsINC code: MMs00715416

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CCC(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C20H20N2O6/c23-19(21-9-13-1-3-15-17(7-13)27-11-25-15)5-6-20(24)22-10-14-2-4-16-18(8-14)28-12-26-16/h1-4,7-8H,5-6,9-12H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9724 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -3.14552	SlogP: 2.3896	Reactive groups: 0

Topological Properties
Globularity: 0.0255421	Sterimol/B1: 2.42723	Sterimol/B2: 3.19005	Sterimol/B3: 4.1111
Sterimol/B4: 5.20257	Sterimol/L: 23.0027

Surface and Volume Properties
Accessible surface: 682.664	Positive charged surface: 470.043	Negative charged surface: 212.621	Volume: 350.125
Hydrophobic surface: 464.502	Hydrophilic surface: 218.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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.