MMsINC Database Search


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MMsINC code: MMs02356656

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)=92.7611 kcal/mol

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

Topological Properties
Globularity: 0.102674	Sterimol/B1: 2.25102	Sterimol/B2: 3.77268	Sterimol/B3: 3.84488
Sterimol/B4: 5.49725	Sterimol/L: 14.6907

Surface and Volume Properties
Accessible surface: 464.718	Positive charged surface: 267.805	Negative charged surface: 196.912	Volume: 242.875
Hydrophobic surface: 322.927	Hydrophilic surface: 141.791

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.