MMsINC Database Search


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MMsINC code: MMs02292169

Type: Neutral
Formula: C₁₉H₂₀Cl₄O₄

SMILES:

Clc1cc(cc(Cl)c1OCCO)C(C)(C)c1cc(Cl)c(OCCO)c(Cl)c1

InChI:

InChI=1/C19H20Cl4O4/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25/h7-10,24-25H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.279 kcal/mol

Physical Properties
Molecular Weight: 454.177 g/mol	logS: -7.16454	SlogP: 5.3683	Reactive groups: 0

Topological Properties
Globularity: 0.0803587	Sterimol/B1: 2.11476	Sterimol/B2: 3.19513	Sterimol/B3: 5.69027
Sterimol/B4: 7.18795	Sterimol/L: 18.5838

Surface and Volume Properties
Accessible surface: 674.389	Positive charged surface: 356.159	Negative charged surface: 318.23	Volume: 383.25
Hydrophobic surface: 540.44	Hydrophilic surface: 133.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.