MMsINC Database Search


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MMsINC code: MMs02314332

Type: Neutral
Formula: C₂₂H₁₇Cl₅O₃

SMILES:

Clc1cc(Cc2cc(Cl)cc(CCl)c2O)c(O)c(c1)Cc1cc(Cl)cc(CCl)c1O

InChI:

InChI=1/C22H17Cl5O3/c23-9-15-7-18(26)5-13(21(15)29)1-11-3-17(25)4-12(20(11)28)2-14-6-19(27)8-16(10-24)22(14)30/h3-8,28-30H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2827 kcal/mol

Physical Properties
Molecular Weight: 506.64 g/mol	logS: -7.58544	SlogP: 7.95554	Reactive groups: 1

Topological Properties
Globularity: 0.0789116	Sterimol/B1: 3.18729	Sterimol/B2: 4.45608	Sterimol/B3: 4.68381
Sterimol/B4: 7.68965	Sterimol/L: 17.5799

Surface and Volume Properties
Accessible surface: 715.863	Positive charged surface: 284.429	Negative charged surface: 431.434	Volume: 414.375
Hydrophobic surface: 491.927	Hydrophilic surface: 223.936

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

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.