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MMsINC code: MMs03070798

Type: Neutral
Formula: C₂₂H₁₆ClNO₃

SMILES:

Clc1cc2c([nH]c(-c3cc(Oc4ccccc4)ccc3)c2CC(O)=O)cc1

InChI:

InChI=1/C22H16ClNO3/c23-15-9-10-20-18(12-15)19(13-21(25)26)22(24-20)14-5-4-8-17(11-14)27-16-6-2-1-3-7-16/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)=82.4124 kcal/mol

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

Topological Properties
Globularity: 0.0737737	Sterimol/B1: 3.37319	Sterimol/B2: 3.87765	Sterimol/B3: 4.13535
Sterimol/B4: 7.3145	Sterimol/L: 17.7738

Surface and Volume Properties
Accessible surface: 634.295	Positive charged surface: 313.279	Negative charged surface: 316.811	Volume: 346.625
Hydrophobic surface: 525.419	Hydrophilic surface: 108.876

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

MMs03070799
PUBCHEM-ZINC03755264