MMsINC Database Search


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MMsINC code: MMs02341891

Type: Neutral
Formula: C₁₂H₁₅ClO₃

SMILES:

ClC(C(O)C(OCC)=O)(C)c1ccccc1

InChI:

InChI=1/C12H15ClO3/c1-3-16-11(15)10(14)12(2,13)9-7-5-4-6-8-9/h4-8,10,14H,3H2,1-2H3/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3605 kcal/mol

Physical Properties
Molecular Weight: 242.702 g/mol	logS: -2.98377	SlogP: 2.3761	Reactive groups: 1

Topological Properties
Globularity: 0.100234	Sterimol/B1: 2.53961	Sterimol/B2: 2.94491	Sterimol/B3: 4.81152
Sterimol/B4: 5.15912	Sterimol/L: 14.2392

Surface and Volume Properties
Accessible surface: 444.715	Positive charged surface: 248.201	Negative charged surface: 196.514	Volume: 227
Hydrophobic surface: 302.607	Hydrophilic surface: 142.108

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

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.