MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00867656

Type: Neutral
Formula: C₂₁H₂₁ClO₃

SMILES:

Clc1cc2c(OC(=O)C(CCC)=C2C)cc1OCc1ccc(cc1)C

InChI:

InChI=1/C21H21ClO3/c1-4-5-16-14(3)17-10-18(22)20(11-19(17)25-21(16)23)24-12-15-8-6-13(2)7-9-15/h6-11H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1256 kcal/mol

Physical Properties
Molecular Weight: 356.849 g/mol	logS: -7.17528	SlogP: 5.98642	Reactive groups: 0

Topological Properties
Globularity: 0.0324296	Sterimol/B1: 3.07813	Sterimol/B2: 3.52512	Sterimol/B3: 4.26886
Sterimol/B4: 6.21539	Sterimol/L: 20.1413

Surface and Volume Properties
Accessible surface: 629.471	Positive charged surface: 350.327	Negative charged surface: 279.144	Volume: 342.75
Hydrophobic surface: 547.872	Hydrophilic surface: 81.599

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.