MMsINC Database Search


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MMsINC code: MMs01251197

Type: Neutral
Formula: C₁₁H₁₃ClO₃

SMILES:

Clc1ccc(OCCOCC2OC2)cc1

InChI:

InChI=1/C11H13ClO3/c12-9-1-3-10(4-2-9)14-6-5-13-7-11-8-15-11/h1-4,11H,5-8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2229 kcal/mol

Physical Properties
Molecular Weight: 228.675 g/mol	logS: -2.60367	SlogP: 2.1342	Reactive groups: 1

Topological Properties
Globularity: 0.042767	Sterimol/B1: 2.53956	Sterimol/B2: 2.62441	Sterimol/B3: 3.95473
Sterimol/B4: 5.1821	Sterimol/L: 16.0158

Surface and Volume Properties
Accessible surface: 469.634	Positive charged surface: 260.091	Negative charged surface: 209.543	Volume: 213.75
Hydrophobic surface: 427.151	Hydrophilic surface: 42.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.