MMsINC Database Search


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MMsINC code: MMs02863220

Type: Neutral
Formula: C₁₂H₁₅ClO₃

SMILES:

Clc1ccc(OC(CC)C(OCC)=O)cc1

InChI:

InChI=1/C12H15ClO3/c1-3-11(12(14)15-4-2)16-10-7-5-9(13)6-8-10/h5-8,11H,3-4H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2733 kcal/mol

Physical Properties
Molecular Weight: 242.702 g/mol	logS: -3.43391	SlogP: 3.0605	Reactive groups: 0

Topological Properties
Globularity: 0.10414	Sterimol/B1: 2.48212	Sterimol/B2: 2.84432	Sterimol/B3: 4.42496
Sterimol/B4: 5.67077	Sterimol/L: 15.5888

Surface and Volume Properties
Accessible surface: 476.597	Positive charged surface: 270.106	Negative charged surface: 206.49	Volume: 229
Hydrophobic surface: 392.938	Hydrophilic surface: 83.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.