MMsINC Database Search


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MMsINC code: MMs00624821

Type: Neutral
Formula: C₁₀H₁₀Cl₂O₂

SMILES:

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

InChI:

InChI=1/C10H10Cl2O2/c1-6(2)14-10-8(11)3-7(5-13)4-9(10)12/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1247 kcal/mol

Physical Properties
Molecular Weight: 233.094 g/mol	logS: -3.56437	SlogP: 3.5931	Reactive groups: 1

Topological Properties
Globularity: 0.0466591	Sterimol/B1: 2.86946	Sterimol/B2: 2.8746	Sterimol/B3: 3.95687
Sterimol/B4: 5.50918	Sterimol/L: 12.1856

Surface and Volume Properties
Accessible surface: 401.642	Positive charged surface: 193.766	Negative charged surface: 207.876	Volume: 201.75
Hydrophobic surface: 296.203	Hydrophilic surface: 105.439

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.