MMsINC Database Search


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MMsINC code: MMs03522649

Type: Neutral
Formula: C₁₀H₁₂Cl₂O

SMILES:

Clc1c(C(C)C)c(Cl)cc(C)c1O

InChI:

InChI=1/C10H12Cl2O/c1-5(2)8-7(11)4-6(3)10(13)9(8)12/h4-5,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1161 kcal/mol

Physical Properties
Molecular Weight: 219.111 g/mol	logS: -3.84289	SlogP: 4.13082	Reactive groups: 0

Topological Properties
Globularity: 0.125889	Sterimol/B1: 3.59545	Sterimol/B2: 3.63712	Sterimol/B3: 3.82231
Sterimol/B4: 5.54719	Sterimol/L: 10.894

Surface and Volume Properties
Accessible surface: 390.024	Positive charged surface: 196.605	Negative charged surface: 193.419	Volume: 194.625
Hydrophobic surface: 312.685	Hydrophilic surface: 77.339

Pharmacophoric Properties
Hydrogen bond donors: 1	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.