MMsINC Database Search


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MMsINC code: MMs02971579

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

O(CCOc1ccc(OC)cc1)c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C20H18N2O6/c1-26-14-6-8-16(9-7-14)28-11-10-27-15-4-2-13(3-5-15)12-17-18(23)21-20(25)22-19(17)24/h2-9,12H,10-11H2,1H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1042 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -4.75658	SlogP: 1.9024	Reactive groups: 0

Topological Properties
Globularity: 0.0172559	Sterimol/B1: 2.7653	Sterimol/B2: 3.47619	Sterimol/B3: 3.54303
Sterimol/B4: 4.89705	Sterimol/L: 22.2009

Surface and Volume Properties
Accessible surface: 647.454	Positive charged surface: 416.356	Negative charged surface: 231.098	Volume: 340.75
Hydrophobic surface: 446.119	Hydrophilic surface: 201.335

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.