MMsINC Database Search


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MMsINC code: MMs00708551

Type: Neutral
Formula: C₂₃H₁₈N₂O₅

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1ccc(NC(=O)COc2ccccc2OC)cc1

InChI:

InChI=1/C23H18N2O5/c1-28-19-8-4-5-9-20(19)29-14-21(26)24-16-12-10-15(11-13-16)22-25-18-7-3-2-6-17(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)=134.124 kcal/mol

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

Topological Properties
Globularity: 0.00797725	Sterimol/B1: 2.28303	Sterimol/B2: 2.37631	Sterimol/B3: 3.3111
Sterimol/B4: 8.20264	Sterimol/L: 22.2664

Surface and Volume Properties
Accessible surface: 698.186	Positive charged surface: 421.839	Negative charged surface: 276.347	Volume: 369.75
Hydrophobic surface: 565.433	Hydrophilic surface: 132.753

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.