MMsINC Database Search


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MMsINC code: MMs00602909

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1cc(NC(=O)c2cc3c(cc2O)cccc3)ccc1Cl

InChI:

InChI=1/C17H11Cl2NO2/c18-14-6-5-12(9-15(14)19)20-17(22)13-7-10-3-1-2-4-11(10)8-16(13)21/h1-9,21H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9267 kcal/mol

Physical Properties
Molecular Weight: 332.186 g/mol	logS: -6.33938	SlogP: 5.1045	Reactive groups: 0

Topological Properties
Globularity: 0.0187101	Sterimol/B1: 2.41824	Sterimol/B2: 2.95421	Sterimol/B3: 3.20247
Sterimol/B4: 6.61179	Sterimol/L: 17.5099

Surface and Volume Properties
Accessible surface: 538.09	Positive charged surface: 227.739	Negative charged surface: 299.536	Volume: 284
Hydrophobic surface: 466.254	Hydrophilic surface: 71.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.