MMsINC Database Search


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MMsINC code: MMs00640725

Type: Neutral
Formula: C₂₃H₁₈N₂O₅

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1cc(NC(=O)COc2ccccc2OC)ccc1

InChI:

InChI=1/C23H18N2O5/c1-28-19-11-4-5-12-20(19)29-14-21(26)24-16-8-6-7-15(13-16)22-25-18-10-3-2-9-17(18)23(27)30-22/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.225 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -6.61235	SlogP: 3.9614	Reactive groups: 0

Topological Properties
Globularity: 0.0160736	Sterimol/B1: 2.16972	Sterimol/B2: 2.18965	Sterimol/B3: 4.07069
Sterimol/B4: 9.86104	Sterimol/L: 20.325

Surface and Volume Properties
Accessible surface: 686.902	Positive charged surface: 417.931	Negative charged surface: 268.971	Volume: 368.25
Hydrophobic surface: 557.364	Hydrophilic surface: 129.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.