MMsINC Database Search


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MMsINC code: MMs02314181

Type: Neutral
Formula: C₁₀H₁₃ClO₂

SMILES:

Clc1cc(COC(C)C)c(O)cc1

InChI:

InChI=1/C10H13ClO2/c1-7(2)13-6-8-5-9(11)3-4-10(8)12/h3-5,7,12H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7669 kcal/mol

Physical Properties
Molecular Weight: 200.665 g/mol	logS: -2.52784	SlogP: 3.237	Reactive groups: 0

Topological Properties
Globularity: 0.0857069	Sterimol/B1: 2.06856	Sterimol/B2: 3.75565	Sterimol/B3: 4.57364
Sterimol/B4: 5.86556	Sterimol/L: 12.0927

Surface and Volume Properties
Accessible surface: 419.568	Positive charged surface: 233.812	Negative charged surface: 185.756	Volume: 193
Hydrophobic surface: 329.548	Hydrophilic surface: 90.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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.