MMsINC Database Search


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MMsINC code: MMs02321568

Type: Neutral
Formula: C₁₅H₁₀Cl₆O₃

SMILES:

Clc1cc(Cl)cc(Cl)c1OCC(O)COc1c(Cl)cc(Cl)cc1Cl

InChI:

InChI=1/C15H10Cl6O3/c16-7-1-10(18)14(11(19)2-7)23-5-9(22)6-24-15-12(20)3-8(17)4-13(15)21/h1-4,9,22H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8799 kcal/mol

Physical Properties
Molecular Weight: 450.96 g/mol	logS: -7.48318	SlogP: 6.4257	Reactive groups: 0

Topological Properties
Globularity: 0.0387808	Sterimol/B1: 2.99615	Sterimol/B2: 3.76992	Sterimol/B3: 4.10705
Sterimol/B4: 5.67888	Sterimol/L: 19.2923

Surface and Volume Properties
Accessible surface: 621.872	Positive charged surface: 171.7	Negative charged surface: 450.171	Volume: 337.25
Hydrophobic surface: 581.4	Hydrophilic surface: 40.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.