MMsINC Database Search


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MMsINC code: MMs02825658

Type: Neutral
Formula: C₁₆H₂₁Cl₃O₄

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(OC(COCCCC)C)=O)C

InChI:

InChI=1/C16H21Cl3O4/c1-4-5-6-21-9-10(2)22-16(20)11(3)23-15-8-13(18)12(17)7-14(15)19/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2882 kcal/mol

Physical Properties
Molecular Weight: 383.699 g/mol	logS: -5.88756	SlogP: 5.1625	Reactive groups: 0

Topological Properties
Globularity: 0.0532096	Sterimol/B1: 3.05686	Sterimol/B2: 3.56776	Sterimol/B3: 4.58266
Sterimol/B4: 7.13443	Sterimol/L: 19.0284

Surface and Volume Properties
Accessible surface: 665.644	Positive charged surface: 356.822	Negative charged surface: 308.822	Volume: 340.25
Hydrophobic surface: 573.948	Hydrophilic surface: 91.696

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: 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.