MMsINC Database Search


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MMsINC code: MMs03814096

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H24N2O6/c1-5-27-16-10-8-14(12-18(16)28-6-2)20(24)22-21-19(23)13-7-9-15(25-3)17(11-13)26-4/h7-12H,5-6H2,1-4H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.133 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -4.43934	SlogP: 2.576	Reactive groups: 0

Topological Properties
Globularity: 0.00583745	Sterimol/B1: 2.37649	Sterimol/B2: 2.38853	Sterimol/B3: 2.56195
Sterimol/B4: 9.16478	Sterimol/L: 20.4788

Surface and Volume Properties
Accessible surface: 711.875	Positive charged surface: 500.496	Negative charged surface: 211.379	Volume: 368.125
Hydrophobic surface: 539.792	Hydrophilic surface: 172.083

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.