MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02356657

Type: Neutral
Formula: C₁₃H₁₇ClO₃

SMILES:

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

InChI:

InChI=1/C13H17ClO3/c1-4-17-11(15)13(3,16)12(2,14)10-8-6-5-7-9-10/h5-9,16H,4H2,1-3H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.675 kcal/mol

Physical Properties
Molecular Weight: 256.729 g/mol	logS: -3.31098	SlogP: 2.7662	Reactive groups: 1

Topological Properties
Globularity: 0.181708	Sterimol/B1: 3.12725	Sterimol/B2: 3.7607	Sterimol/B3: 4.43452
Sterimol/B4: 5.59493	Sterimol/L: 13.0984

Surface and Volume Properties
Accessible surface: 458.521	Positive charged surface: 265.81	Negative charged surface: 192.711	Volume: 238.625
Hydrophobic surface: 313.127	Hydrophilic surface: 145.394

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.