MMsINC Database Search


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MMsINC code: MMs01548939

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NCc2ccc(cc2)C(OC)=O)=O)c1C

InChI:

InChI=1/C22H20N2O6/c1-14-19(20(24-30-14)16-6-4-3-5-7-16)22(27)29-13-18(25)23-12-15-8-10-17(11-9-15)21(26)28-2/h3-11H,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2765 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -5.44373	SlogP: 3.17622	Reactive groups: 0

Topological Properties
Globularity: 0.0287081	Sterimol/B1: 2.19898	Sterimol/B2: 3.45463	Sterimol/B3: 4.0032
Sterimol/B4: 10.3547	Sterimol/L: 20.872

Surface and Volume Properties
Accessible surface: 720.747	Positive charged surface: 420.899	Negative charged surface: 299.848	Volume: 378.625
Hydrophobic surface: 565.809	Hydrophilic surface: 154.938

Pharmacophoric Properties
Hydrogen bond donors: 1	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.