MMsINC Database Search


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MMsINC code: MMs00051966

Type: Neutral
Formula: C₁₂H₁₄Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCCC)C(OCC)=O

InChI:

InChI=1/C12H14Cl2O3/c1-3-5-17-11-9(13)6-8(7-10(11)14)12(15)16-4-2/h6-7H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7287 kcal/mol

Physical Properties
Molecular Weight: 277.147 g/mol	logS: -4.14176	SlogP: 3.9589	Reactive groups: 0

Topological Properties
Globularity: 0.0308638	Sterimol/B1: 2.21197	Sterimol/B2: 3.74053	Sterimol/B3: 4.04434
Sterimol/B4: 5.63127	Sterimol/L: 16.7247

Surface and Volume Properties
Accessible surface: 504.949	Positive charged surface: 276.623	Negative charged surface: 228.327	Volume: 246.125
Hydrophobic surface: 414.433	Hydrophilic surface: 90.516

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.