MMsINC Database Search


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MMsINC code: MMs02188112

Type: Neutral
Formula: C₁₆H₂₁Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(OC(CCCCCC)C)=O

InChI:

InChI=1/C16H21Cl3O3/c1-3-4-5-6-7-11(2)22-16(20)10-21-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7008 kcal/mol

Physical Properties
Molecular Weight: 367.7 g/mol	logS: -6.96337	SlogP: 5.9277	Reactive groups: 1

Topological Properties
Globularity: 0.0540442	Sterimol/B1: 2.2019	Sterimol/B2: 4.36948	Sterimol/B3: 5.05517
Sterimol/B4: 9.05381	Sterimol/L: 18.5299

Surface and Volume Properties
Accessible surface: 650.661	Positive charged surface: 345.971	Negative charged surface: 304.69	Volume: 332.75
Hydrophobic surface: 571.248	Hydrophilic surface: 79.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.