MMsINC Database Search


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MMsINC code: MMs03247528

Type: Neutral
Formula: C₉H₁₀Cl₂O

SMILES:

Clc1cc(cc(Cl)c1)C(O)(C)C

InChI:

InChI=1/C9H10Cl2O/c1-9(2,12)6-3-7(10)5-8(11)4-6/h3-5,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8175 kcal/mol

Physical Properties
Molecular Weight: 205.084 g/mol	logS: -3.2789	SlogP: 3.5323	Reactive groups: 0

Topological Properties
Globularity: 0.158965	Sterimol/B1: 2.48811	Sterimol/B2: 3.79387	Sterimol/B3: 4.11098
Sterimol/B4: 5.63557	Sterimol/L: 9.97781

Surface and Volume Properties
Accessible surface: 383.053	Positive charged surface: 160.082	Negative charged surface: 222.971	Volume: 181
Hydrophobic surface: 309.731	Hydrophilic surface: 73.322

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.