MMsINC Database Search


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MMsINC code: MMs02187946

Type: Neutral
Formula: C₁₁H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(OC)=O

InChI:

InChI=1/C11H12Cl2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1539 kcal/mol

Physical Properties
Molecular Weight: 263.12 g/mol	logS: -3.3957	SlogP: 3.3254	Reactive groups: 1

Topological Properties
Globularity: 0.0147119	Sterimol/B1: 2.37681	Sterimol/B2: 2.37707	Sterimol/B3: 3.84244
Sterimol/B4: 5.14492	Sterimol/L: 17.1305

Surface and Volume Properties
Accessible surface: 484.696	Positive charged surface: 261.986	Negative charged surface: 222.71	Volume: 227.875
Hydrophobic surface: 439.842	Hydrophilic surface: 44.854

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.