MMsINC Database Search


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MMsINC code: MMs01469907

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₅

SMILES:

Clc1cccc(Cl)c1CC(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C18H16Cl2O5/c1-23-11-6-7-12(17(8-11)24-2)16(21)10-25-18(22)9-13-14(19)4-3-5-15(13)20/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8898 kcal/mol

Physical Properties
Molecular Weight: 383.227 g/mol	logS: -5.49667	SlogP: 3.97917	Reactive groups: 1

Topological Properties
Globularity: 0.0382744	Sterimol/B1: 1.969	Sterimol/B2: 4.74297	Sterimol/B3: 4.74849
Sterimol/B4: 8.69147	Sterimol/L: 18.1665

Surface and Volume Properties
Accessible surface: 631.785	Positive charged surface: 362.944	Negative charged surface: 268.841	Volume: 329.25
Hydrophobic surface: 558.852	Hydrophilic surface: 72.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.