MMsINC Database Search


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MMsINC code: MMs03127724

Type: Neutral
Formula: C₂₁H₂₆Cl₂O₄

SMILES:

ClCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)CCl)cc1

InChI:

InChI=1/C21H26Cl2O4/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,24-25H,11-14H2,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.593 kcal/mol

Physical Properties
Molecular Weight: 413.341 g/mol	logS: -5.75794	SlogP: 3.9695	Reactive groups: 1

Topological Properties
Globularity: 0.0810125	Sterimol/B1: 2.19505	Sterimol/B2: 2.68876	Sterimol/B3: 5.31795
Sterimol/B4: 10.115	Sterimol/L: 19.8638

Surface and Volume Properties
Accessible surface: 710.558	Positive charged surface: 400.761	Negative charged surface: 309.796	Volume: 386.25
Hydrophobic surface: 443.362	Hydrophilic surface: 267.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.