MMsINC Database Search


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MMsINC code: MMs03251749

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3ccccc3OC(=O)C)cc1)cccc2

InChI:

InChI=1/C22H16N2O4/c1-14(25)27-19-8-4-2-6-17(19)21(26)23-16-12-10-15(11-13-16)22-24-18-7-3-5-9-20(18)28-22/h2-13H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.778 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -7.02406	SlogP: 4.6724	Reactive groups: 0

Topological Properties
Globularity: 0.00916482	Sterimol/B1: 2.07036	Sterimol/B2: 2.41726	Sterimol/B3: 3.24013
Sterimol/B4: 8.55336	Sterimol/L: 20.1108

Surface and Volume Properties
Accessible surface: 642.91	Positive charged surface: 353.007	Negative charged surface: 289.903	Volume: 345.75
Hydrophobic surface: 545.484	Hydrophilic surface: 97.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.