MMsINC Database Search


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MMsINC code: MMs02224413

Type: Neutral
Formula: C₁₇H₁₄Cl₄O₄

SMILES:

Clc1cc(Cl)ccc1OCC(OC(=O)COc1ccc(Cl)cc1Cl)C

InChI:

InChI=1/C17H14Cl4O4/c1-10(8-23-15-4-2-11(18)6-13(15)20)25-17(22)9-24-16-5-3-12(19)7-14(16)21/h2-7,10H,8-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7949 kcal/mol

Physical Properties
Molecular Weight: 424.107 g/mol	logS: -6.95252	SlogP: 5.6897	Reactive groups: 1

Topological Properties
Globularity: 0.0473409	Sterimol/B1: 2.25534	Sterimol/B2: 3.24327	Sterimol/B3: 5.11219
Sterimol/B4: 7.08993	Sterimol/L: 20.349

Surface and Volume Properties
Accessible surface: 665.707	Positive charged surface: 259.728	Negative charged surface: 405.979	Volume: 344.875
Hydrophobic surface: 607.377	Hydrophilic surface: 58.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.