MMsINC Database Search


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MMsINC code: MMs02367949

Type: Neutral
Formula: C₁₁H₉Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1O\C(=C\C(OC)=O)\C

InChI:

InChI=1/C11H9Cl3O3/c1-6(3-11(15)16-2)17-10-5-8(13)7(12)4-9(10)14/h3-5H,1-2H3/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5809 kcal/mol

Physical Properties
Molecular Weight: 295.549 g/mol	logS: -4.5335	SlogP: 4.1024	Reactive groups: 0

Topological Properties
Globularity: 0.170498	Sterimol/B1: 2.10325	Sterimol/B2: 4.40499	Sterimol/B3: 5.30901
Sterimol/B4: 6.55142	Sterimol/L: 13.4271

Surface and Volume Properties
Accessible surface: 475.69	Positive charged surface: 207.916	Negative charged surface: 267.774	Volume: 235.375
Hydrophobic surface: 443.725	Hydrophilic surface: 31.965

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.