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MMsINC code: MMs02586641

Type: Neutral
Formula: C₂₃H₁₆ClNO₃

SMILES:

Clc1cc/2c(OC(=C\C\2=N\C(C(O)=O)c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C23H16ClNO3/c24-17-11-12-20-18(13-17)19(14-21(28-20)15-7-3-1-4-8-15)25-22(23(26)27)16-9-5-2-6-10-16/h1-14,22H,(H,26,27)/b25-19+/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.79 kcal/mol

Physical Properties
Molecular Weight: 389.838 g/mol	logS: -7.14129	SlogP: 5.484	Reactive groups: 0

Topological Properties
Globularity: 0.157563	Sterimol/B1: 2.66725	Sterimol/B2: 4.17133	Sterimol/B3: 5.05879
Sterimol/B4: 11.2404	Sterimol/L: 14.6482

Surface and Volume Properties
Accessible surface: 654.291	Positive charged surface: 309.227	Negative charged surface: 345.064	Volume: 357.5
Hydrophobic surface: 561.467	Hydrophilic surface: 92.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02586642
OTAVA-ZINC05009777