MMsINC Database Search


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MMsINC code: MMs00202173

Type: Neutral
Formula: C₂₀H₁₄Cl₂O₅

SMILES:

Clc1cc(cc(OC)c1OC(=O)C)\C=C\1/C=C(OC/1=O)c1ccc(Cl)cc1

InChI:

InChI=1/C20H14Cl2O5/c1-11(23)26-19-16(22)8-12(9-18(19)25-2)7-14-10-17(27-20(14)24)13-3-5-15(21)6-4-13/h3-10H,1-2H3/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.337 kcal/mol

Physical Properties
Molecular Weight: 405.233 g/mol	logS: -6.96282	SlogP: 4.9086	Reactive groups: 0

Topological Properties
Globularity: 0.0262268	Sterimol/B1: 2.13378	Sterimol/B2: 3.0358	Sterimol/B3: 3.9775
Sterimol/B4: 9.61247	Sterimol/L: 16.761

Surface and Volume Properties
Accessible surface: 639.878	Positive charged surface: 301.516	Negative charged surface: 338.362	Volume: 343.875
Hydrophobic surface: 535.598	Hydrophilic surface: 104.28

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.