MMsINC Database Search


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MMsINC code: MMs03336873

Type: Neutral
Formula: C₁₂H₁₅ClO₃

SMILES:

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

InChI:

InChI=1/C12H15ClO3/c1-3-16-11(14)8-12(2,15)9-4-6-10(13)7-5-9/h4-7,15H,3,8H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1176 kcal/mol

Physical Properties
Molecular Weight: 242.702 g/mol	logS: -2.8347	SlogP: 2.8122	Reactive groups: 1

Topological Properties
Globularity: 0.155249	Sterimol/B1: 3.42965	Sterimol/B2: 3.43074	Sterimol/B3: 5.39481
Sterimol/B4: 5.61454	Sterimol/L: 12.391

Surface and Volume Properties
Accessible surface: 460.122	Positive charged surface: 265.502	Negative charged surface: 194.62	Volume: 226.875
Hydrophobic surface: 369.611	Hydrophilic surface: 90.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.