MMsINC Database Search


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MMsINC code: MMs03760777

Type: Neutral
Formula: C₂₀H₂₀Cl₂O₄

SMILES:

Clc1cc(ccc1OC)/C(=C\c1cc(Cl)c(OC)cc1)/CCCC(O)=O

InChI:

InChI=1/C20H20Cl2O4/c1-25-18-8-6-13(11-16(18)21)10-14(4-3-5-20(23)24)15-7-9-19(26-2)17(22)12-15/h6-12H,3-5H2,1-2H3,(H,23,24)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.536 kcal/mol

Physical Properties
Molecular Weight: 395.282 g/mol	logS: -6.11289	SlogP: 5.8061	Reactive groups: 0

Topological Properties
Globularity: 0.106344	Sterimol/B1: 2.5151	Sterimol/B2: 3.98284	Sterimol/B3: 4.27106
Sterimol/B4: 9.71402	Sterimol/L: 17.1662

Surface and Volume Properties
Accessible surface: 635.951	Positive charged surface: 385.627	Negative charged surface: 250.325	Volume: 356.5
Hydrophobic surface: 526.269	Hydrophilic surface: 109.682

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03760778
PUBCHEM-ZINC06484586