MMsINC Database Search


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MMsINC code: MMs02256225

Type: Neutral
Formula: C₁₁H₁₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(OCC=C)=O

InChI:

InChI=1/C11H10Cl2O3/c1-2-5-15-11(14)7-16-10-4-3-8(12)6-9(10)13/h2-4,6H,1,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6362 kcal/mol

Physical Properties
Molecular Weight: 261.104 g/mol	logS: -3.80824	SlogP: 3.1014	Reactive groups: 1

Topological Properties
Globularity: 0.0153773	Sterimol/B1: 2.13183	Sterimol/B2: 3.11486	Sterimol/B3: 3.60863
Sterimol/B4: 5.39897	Sterimol/L: 16.8273

Surface and Volume Properties
Accessible surface: 480.783	Positive charged surface: 213.228	Negative charged surface: 267.555	Volume: 222.875
Hydrophobic surface: 371.71	Hydrophilic surface: 109.073

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.