MMsINC Database Search


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MMsINC code: MMs00276571

Type: Neutral
Formula: C₁₂H₁₂Cl₅NO₂

SMILES:

Clc1cc(Cl)ccc1OC(NC(=O)CCC)C(Cl)(Cl)Cl

InChI:

InChI=1/C12H12Cl5NO2/c1-2-3-10(19)18-11(12(15,16)17)20-9-5-4-7(13)6-8(9)14/h4-6,11H,2-3H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8268 kcal/mol

Physical Properties
Molecular Weight: 379.498 g/mol	logS: -6.08925	SlogP: 5.4047	Reactive groups: 0

Topological Properties
Globularity: 0.110607	Sterimol/B1: 3.22418	Sterimol/B2: 3.8822	Sterimol/B3: 5.1166
Sterimol/B4: 6.78329	Sterimol/L: 15.2982

Surface and Volume Properties
Accessible surface: 561.965	Positive charged surface: 195.432	Negative charged surface: 366.533	Volume: 293.25
Hydrophobic surface: 358.961	Hydrophilic surface: 203.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.