MMsINC Database Search


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MMsINC code: MMs02878310

Type: Neutral
Formula: C₁₁H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)C(O)C

InChI:

InChI=1/C11H12Cl2O4/c1-7(14)11(15)17-5-4-16-10-3-2-8(12)6-9(10)13/h2-3,6-7,14H,4-5H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3941 kcal/mol

Physical Properties
Molecular Weight: 279.119 g/mol	logS: -3.43668	SlogP: 2.2962	Reactive groups: 0

Topological Properties
Globularity: 0.0807476	Sterimol/B1: 1.969	Sterimol/B2: 3.95248	Sterimol/B3: 4.4243
Sterimol/B4: 5.19926	Sterimol/L: 15.7968

Surface and Volume Properties
Accessible surface: 507.15	Positive charged surface: 255.306	Negative charged surface: 251.844	Volume: 234.625
Hydrophobic surface: 399.31	Hydrophilic surface: 107.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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.