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MMsINC code: MMs03067339

Type: Neutral
Formula: C₂₂H₁₆ClNO₃

SMILES:

Clc1c2[nH]c(-c3cc(Oc4ccccc4)ccc3)c(c2ccc1)CC(O)=O

InChI:

InChI=1/C22H16ClNO3/c23-19-11-5-10-17-18(13-20(25)26)21(24-22(17)19)14-6-4-9-16(12-14)27-15-7-2-1-3-8-15/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)=83.6179 kcal/mol

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

Topological Properties
Globularity: 0.0750021	Sterimol/B1: 3.37212	Sterimol/B2: 4.13521	Sterimol/B3: 4.84288
Sterimol/B4: 7.27235	Sterimol/L: 16.5601

Surface and Volume Properties
Accessible surface: 628.731	Positive charged surface: 312.714	Negative charged surface: 311.813	Volume: 345.375
Hydrophobic surface: 525.904	Hydrophilic surface: 102.827

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

MMs03067340
PUBCHEM-ZINC03742421