MMsINC Database Search


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MMsINC code: MMs01765773

Type: Neutral
Formula: C₂₃H₁₆N₂O₄

SMILES:

O1C2=C(C(N(C2=O)c2nccc(c2)C)c2cc(O)ccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C23H16N2O4/c1-13-9-10-24-18(11-13)25-20(14-5-4-6-15(26)12-14)19-21(27)16-7-2-3-8-17(16)29-22(19)23(25)28/h2-12,20,26H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0317 kcal/mol

Physical Properties
Molecular Weight: 384.391 g/mol	logS: -5.76245	SlogP: 3.80842	Reactive groups: 1

Topological Properties
Globularity: 0.0896641	Sterimol/B1: 2.33016	Sterimol/B2: 5.36774	Sterimol/B3: 5.98657
Sterimol/B4: 6.50061	Sterimol/L: 16.4919

Surface and Volume Properties
Accessible surface: 616.834	Positive charged surface: 369.121	Negative charged surface: 247.712	Volume: 350.75
Hydrophobic surface: 486.114	Hydrophilic surface: 130.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.