MMsINC Database Search


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MMsINC code: MMs02294479

Type: Neutral
Formula: C₁₈H₁₄Cl₆O₄

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(OC(COc1cc(Cl)c(Cl)cc1Cl)C)=O)C

InChI:

InChI=1/C18H14Cl6O4/c1-8(7-26-16-5-12(21)10(19)3-14(16)23)27-18(25)9(2)28-17-6-13(22)11(20)4-15(17)24/h3-6,8-9H,7H2,1-2H3/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.453 kcal/mol

Physical Properties
Molecular Weight: 507.024 g/mol	logS: -8.74831	SlogP: 7.385	Reactive groups: 0

Topological Properties
Globularity: 0.064976	Sterimol/B1: 2.35231	Sterimol/B2: 2.6891	Sterimol/B3: 6.13431
Sterimol/B4: 7.80659	Sterimol/L: 20.4397

Surface and Volume Properties
Accessible surface: 721.834	Positive charged surface: 235.194	Negative charged surface: 486.64	Volume: 390
Hydrophobic surface: 653.876	Hydrophilic surface: 67.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.