MMsINC Database Search


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MMsINC code: MMs03374212

Type: Neutral
Formula: C₁₂H₁₇ClO₂

SMILES:

Clc1cc(OC(C)C)ccc1OC(C)C

InChI:

InChI=1/C12H17ClO2/c1-8(2)14-10-5-6-12(11(13)7-10)15-9(3)4/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.484 kcal/mol

Physical Properties
Molecular Weight: 228.719 g/mol	logS: -3.52877	SlogP: 3.9144	Reactive groups: 0

Topological Properties
Globularity: 0.0747505	Sterimol/B1: 2.14087	Sterimol/B2: 2.49614	Sterimol/B3: 4.54358
Sterimol/B4: 6.64166	Sterimol/L: 13.7169

Surface and Volume Properties
Accessible surface: 465.003	Positive charged surface: 278.179	Negative charged surface: 186.824	Volume: 227.875
Hydrophobic surface: 376.356	Hydrophilic surface: 88.647

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.