MMsINC Database Search


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MMsINC code: MMs01985209

Type: Neutral
Formula: C₁₂H₁₄Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(OCCCC)=O

InChI:

InChI=1/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9411 kcal/mol

Physical Properties
Molecular Weight: 277.147 g/mol	logS: -4.35621	SlogP: 3.7155	Reactive groups: 1

Topological Properties
Globularity: 0.0128469	Sterimol/B1: 2.37656	Sterimol/B2: 2.37804	Sterimol/B3: 3.41747
Sterimol/B4: 5.61481	Sterimol/L: 18.4011

Surface and Volume Properties
Accessible surface: 525.898	Positive charged surface: 277.519	Negative charged surface: 248.379	Volume: 246.75
Hydrophobic surface: 456.988	Hydrophilic surface: 68.91

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.