MMsINC Database Search


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MMsINC code: MMs02329802

Type: Neutral
Formula: C₁₆H₁₃Cl₃O₄

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)COc1ccc(Cl)cc1

InChI:

InChI=1/C16H13Cl3O4/c17-11-1-4-13(5-2-11)23-10-16(20)22-8-7-21-15-6-3-12(18)9-14(15)19/h1-6,9H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4037 kcal/mol

Physical Properties
Molecular Weight: 375.635 g/mol	logS: -5.89102	SlogP: 4.6478	Reactive groups: 1

Topological Properties
Globularity: 0.0304575	Sterimol/B1: 3.64192	Sterimol/B2: 3.78076	Sterimol/B3: 3.83896
Sterimol/B4: 5.04208	Sterimol/L: 20.3818

Surface and Volume Properties
Accessible surface: 622.173	Positive charged surface: 270.814	Negative charged surface: 351.359	Volume: 310
Hydrophobic surface: 573.504	Hydrophilic surface: 48.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.