MMsINC Database Search


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MMsINC code: MMs02710887

Type: Neutral
Formula: C₁₄H₉Cl₃O₂

SMILES:

Clc1cc(ccc1OCc1cc(Cl)c(Cl)cc1)C=O

InChI:

InChI=1/C14H9Cl3O2/c15-11-3-1-10(6-12(11)16)8-19-14-4-2-9(7-18)5-13(14)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9295 kcal/mol

Physical Properties
Molecular Weight: 315.583 g/mol	logS: -5.41214	SlogP: 5.3047	Reactive groups: 1

Topological Properties
Globularity: 0.0742792	Sterimol/B1: 2.46121	Sterimol/B2: 3.30837	Sterimol/B3: 5.33932
Sterimol/B4: 5.89125	Sterimol/L: 16.691

Surface and Volume Properties
Accessible surface: 512.69	Positive charged surface: 196.862	Negative charged surface: 315.828	Volume: 260.5
Hydrophobic surface: 445.79	Hydrophilic surface: 66.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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.