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MMsINC code: MMs02893621

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1ccccc1-c1nc2c(ccc(Cl)c2C)c(c1)C(O)=O

InChI:

InChI=1/C17H11Cl2NO2/c1-9-13(18)7-6-10-12(17(21)22)8-15(20-16(9)10)11-4-2-3-5-14(11)19/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7248 kcal/mol

Physical Properties
Molecular Weight: 332.186 g/mol	logS: -5.96705	SlogP: 5.21522	Reactive groups: 0

Topological Properties
Globularity: 0.048767	Sterimol/B1: 2.19917	Sterimol/B2: 2.63982	Sterimol/B3: 4.24223
Sterimol/B4: 9.547	Sterimol/L: 14.2101

Surface and Volume Properties
Accessible surface: 517.49	Positive charged surface: 227.602	Negative charged surface: 281.169	Volume: 284.5
Hydrophobic surface: 418.441	Hydrophilic surface: 99.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02893622
PUBCHEM-ZINC02526023