MMsINC Database Search


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MMsINC code: MMs03340720

Type: Neutral
Formula: C₂₂H₂₀Cl₂O₄

SMILES:

Clc1cccc(Cl)c1CC(OCC1=CC(Oc2c1cc(C(C)C)c(c2)C)=O)=O

InChI:

InChI=1/C22H20Cl2O4/c1-12(2)15-9-16-14(8-22(26)28-20(16)7-13(15)3)11-27-21(25)10-17-18(23)5-4-6-19(17)24/h4-9,12H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5765 kcal/mol

Physical Properties
Molecular Weight: 419.304 g/mol	logS: -8.46499	SlogP: 5.51349	Reactive groups: 1

Topological Properties
Globularity: 0.0553826	Sterimol/B1: 4.69498	Sterimol/B2: 4.79578	Sterimol/B3: 5.20215
Sterimol/B4: 6.86818	Sterimol/L: 17.7646

Surface and Volume Properties
Accessible surface: 672.157	Positive charged surface: 331.684	Negative charged surface: 340.474	Volume: 378
Hydrophobic surface: 538.929	Hydrophilic surface: 133.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.