MMsINC Database Search


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MMsINC code: MMs03339849

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)\C=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C18H16Cl2O5/c1-23-17-10-12(2-5-15(17)21)3-7-18(22)25-9-8-24-16-6-4-13(19)11-14(16)20/h2-7,10-11,21H,8-9H2,1H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8289 kcal/mol

Physical Properties
Molecular Weight: 383.227 g/mol	logS: -5.27416	SlogP: 4.343	Reactive groups: 0

Topological Properties
Globularity: 0.0266169	Sterimol/B1: 3.38833	Sterimol/B2: 3.65619	Sterimol/B3: 3.97027
Sterimol/B4: 5.83637	Sterimol/L: 20.9889

Surface and Volume Properties
Accessible surface: 661.153	Positive charged surface: 349.932	Negative charged surface: 311.221	Volume: 332.875
Hydrophobic surface: 560.883	Hydrophilic surface: 100.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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.