MMsINC Database Search


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MMsINC code: MMs02241356

Type: Neutral
Formula: C₁₁H₁₁Cl₃O

SMILES:

ClC(Cl)(Cl)CC1(OC1)c1ccc(cc1)C

InChI:

InChI=1/C11H11Cl3O/c1-8-2-4-9(5-3-8)10(7-15-10)6-11(12,13)14/h2-5H,6-7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4737 kcal/mol

Physical Properties
Molecular Weight: 265.567 g/mol	logS: -4.73337	SlogP: 4.71222	Reactive groups: 1

Topological Properties
Globularity: 0.184501	Sterimol/B1: 3.84042	Sterimol/B2: 3.85267	Sterimol/B3: 4.01671
Sterimol/B4: 4.18063	Sterimol/L: 11.6589

Surface and Volume Properties
Accessible surface: 420.786	Positive charged surface: 165.703	Negative charged surface: 255.083	Volume: 224
Hydrophobic surface: 261.547	Hydrophilic surface: 159.239

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

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Ions/Tautomers related molecules: no related molecules available.