MMsINC Database Search


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MMsINC code: MMs00788116

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1ccc(NC(=O)c2cc(OC(=O)C)ccc2)cc1

InChI:

InChI=1/C23H16N2O5/c1-14(26)29-18-6-4-5-16(13-18)21(27)24-17-11-9-15(10-12-17)22-25-20-8-3-2-7-19(20)23(28)30-22/h2-13H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.173 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -6.83867	SlogP: 4.1129	Reactive groups: 0

Topological Properties
Globularity: 0.0138155	Sterimol/B1: 2.39865	Sterimol/B2: 2.529	Sterimol/B3: 3.6794
Sterimol/B4: 7.29794	Sterimol/L: 21.9527

Surface and Volume Properties
Accessible surface: 681.584	Positive charged surface: 364.946	Negative charged surface: 316.638	Volume: 362.5
Hydrophobic surface: 531.434	Hydrophilic surface: 150.15

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.