MMsINC Database Search


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MMsINC code: MMs03406317

Type: Neutral
Formula: C₁₁H₁₃ClO₃

SMILES:

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

InChI:

InChI=1/C11H13ClO3/c1-3-14-11(13)8(2)15-10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8667 kcal/mol

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

Topological Properties
Globularity: 0.0643954	Sterimol/B1: 2.44046	Sterimol/B2: 3.33051	Sterimol/B3: 4.22805
Sterimol/B4: 4.51634	Sterimol/L: 15.7392

Surface and Volume Properties
Accessible surface: 458.32	Positive charged surface: 251.911	Negative charged surface: 206.409	Volume: 213.75
Hydrophobic surface: 371.682	Hydrophilic surface: 86.638

Pharmacophoric Properties
Hydrogen bond donors: 0	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.