MMsINC Database Search


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MMsINC code: MMs01671934

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1)=O

InChI:

InChI=1/C22H18N2O5/c25-17-10-6-7-15(13-17)22(28)29-14-20(26)24-19-12-5-4-11-18(19)21(27)23-16-8-2-1-3-9-16/h1-13,25H,14H2,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.862 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -5.37108	SlogP: 3.44	Reactive groups: 0

Topological Properties
Globularity: 0.0157791	Sterimol/B1: 2.47905	Sterimol/B2: 2.83825	Sterimol/B3: 3.49995
Sterimol/B4: 10.5036	Sterimol/L: 19.8856

Surface and Volume Properties
Accessible surface: 676.379	Positive charged surface: 385.371	Negative charged surface: 291.008	Volume: 362.125
Hydrophobic surface: 521.22	Hydrophilic surface: 155.159

Pharmacophoric Properties
Hydrogen bond donors: 3	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.