MMsINC Database Search


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MMsINC code: MMs02342539

Type: Neutral
Formula: C₉H₁₁ClO

SMILES:

ClCc1cc(C)c(O)c(c1)C

InChI:

InChI=1/C9H11ClO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.083 kcal/mol

Physical Properties
Molecular Weight: 170.639 g/mol	logS: -2.08271	SlogP: 3.01424	Reactive groups: 1

Topological Properties
Globularity: 0.0778152	Sterimol/B1: 2.24312	Sterimol/B2: 2.49852	Sterimol/B3: 3.42747
Sterimol/B4: 7.25806	Sterimol/L: 10.152

Surface and Volume Properties
Accessible surface: 364.65	Positive charged surface: 206.137	Negative charged surface: 158.513	Volume: 167.125
Hydrophobic surface: 250.129	Hydrophilic surface: 114.521

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.