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MMsINC code: MMs03070394

Type: Neutral
Formula: C₂₂H₁₆ClNO₃

SMILES:

Clc1ccccc1-c1[nH]c2c(cc(Oc3ccccc3)cc2)c1CC(O)=O

InChI:

InChI=1/C22H16ClNO3/c23-19-9-5-4-8-16(19)22-18(13-21(25)26)17-12-15(10-11-20(17)24-22)27-14-6-2-1-3-7-14/h1-12,24H,13H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9855 kcal/mol

Physical Properties
Molecular Weight: 377.827 g/mol	logS: -6.61783	SlogP: 5.90767	Reactive groups: 0

Topological Properties
Globularity: 0.111967	Sterimol/B1: 3.16783	Sterimol/B2: 5.06526	Sterimol/B3: 5.46763
Sterimol/B4: 5.47436	Sterimol/L: 17.7927

Surface and Volume Properties
Accessible surface: 620.846	Positive charged surface: 323.896	Negative charged surface: 294.992	Volume: 346.25
Hydrophobic surface: 514.684	Hydrophilic surface: 106.162

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

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Ions/Tautomers related molecules

MMs03070395
PUBCHEM-ZINC03752693