MMsINC Database Search


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MMsINC code: MMs03141603

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O1CCOc2c1cc(NC(=O)CCC(=O)Nc1cc3OCCOc3cc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.583 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -3.84644	SlogP: 2.5864	Reactive groups: 0

Topological Properties
Globularity: 0.020681	Sterimol/B1: 2.20805	Sterimol/B2: 2.87004	Sterimol/B3: 4.36403
Sterimol/B4: 4.39089	Sterimol/L: 23.152

Surface and Volume Properties
Accessible surface: 659.676	Positive charged surface: 481.682	Negative charged surface: 177.994	Volume: 343.25
Hydrophobic surface: 532.628	Hydrophilic surface: 127.048

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.