MMsINC Database Search


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MMsINC code: MMs00046771

Type: Neutral
Formula: C₁₁H₁₃ClO₃

SMILES:

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

InChI:

InChI=1/C11H13ClO3/c1-11(2,10(13)14-3)15-9-6-4-8(12)5-7-9/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5399 kcal/mol

Physical Properties
Molecular Weight: 228.675 g/mol	logS: -3.23214	SlogP: 2.6704	Reactive groups: 0

Topological Properties
Globularity: 0.160169	Sterimol/B1: 1.969	Sterimol/B2: 3.47678	Sterimol/B3: 4.59751
Sterimol/B4: 5.43059	Sterimol/L: 12.2315

Surface and Volume Properties
Accessible surface: 428.942	Positive charged surface: 247.77	Negative charged surface: 181.172	Volume: 209.25
Hydrophobic surface: 368.179	Hydrophilic surface: 60.763

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

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.