MMsINC Database Search


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MMsINC code: MMs01452126

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1cc(ccc1)C#N)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.428 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.32658	SlogP: 2.30845	Reactive groups: 1

Topological Properties
Globularity: 0.0370791	Sterimol/B1: 2.36295	Sterimol/B2: 3.88492	Sterimol/B3: 4.12417
Sterimol/B4: 9.36908	Sterimol/L: 20.8409

Surface and Volume Properties
Accessible surface: 701.696	Positive charged surface: 507.179	Negative charged surface: 194.517	Volume: 356.75
Hydrophobic surface: 520.361	Hydrophilic surface: 181.335

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.