MMsINC Database Search


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MMsINC code: MMs02251128

Type: Neutral
Formula: C₁₀H₉Cl₃O₂

SMILES:

Clc1cc(Cl)cc(Cl)c1OC(=O)CCC

InChI:

InChI=1/C10H9Cl3O2/c1-2-3-9(14)15-10-7(12)4-6(11)5-8(10)13/h4-5H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9526 kcal/mol

Physical Properties
Molecular Weight: 267.539 g/mol	logS: -4.65826	SlogP: 4.3523	Reactive groups: 0

Topological Properties
Globularity: 0.050878	Sterimol/B1: 2.78287	Sterimol/B2: 3.04198	Sterimol/B3: 4.74901
Sterimol/B4: 4.75144	Sterimol/L: 14.4821

Surface and Volume Properties
Accessible surface: 448.949	Positive charged surface: 175.034	Negative charged surface: 273.915	Volume: 217.625
Hydrophobic surface: 403.268	Hydrophilic surface: 45.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.