MMsINC Database Search


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MMsINC code: MMs01457672

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C20H20N2O6/c1-3-27-20(26)16-9-4-5-10-17(16)22-18(24)12-28-19(25)14-7-6-8-15(11-14)21-13(2)23/h4-11H,3,12H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.678 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.68143	SlogP: 2.6172	Reactive groups: 0

Topological Properties
Globularity: 0.0235048	Sterimol/B1: 2.54133	Sterimol/B2: 2.56438	Sterimol/B3: 4.05847
Sterimol/B4: 8.97511	Sterimol/L: 20.6739

Surface and Volume Properties
Accessible surface: 691.424	Positive charged surface: 428.316	Negative charged surface: 263.107	Volume: 353.625
Hydrophobic surface: 513.658	Hydrophilic surface: 177.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.