MMsINC Database Search


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

MMsINC code: MMs00745824

Type: Neutral
Formula: C₂₁H₂₁ClO₃

SMILES:

Clc1c2c(cccc2)c(OCCCOc2ccc(cc2OC)C)cc1

InChI:

InChI=1/C21H21ClO3/c1-15-8-10-20(21(14-15)23-2)25-13-5-12-24-19-11-9-18(22)16-6-3-4-7-17(16)19/h3-4,6-11,14H,5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.438 kcal/mol

Physical Properties
Molecular Weight: 356.849 g/mol	logS: -6.61822	SlogP: 5.65812	Reactive groups: 0

Topological Properties
Globularity: 0.00635447	Sterimol/B1: 2.37148	Sterimol/B2: 2.51174	Sterimol/B3: 3.37565
Sterimol/B4: 7.23758	Sterimol/L: 19.4476

Surface and Volume Properties
Accessible surface: 653.056	Positive charged surface: 393.598	Negative charged surface: 248.822	Volume: 345.375
Hydrophobic surface: 637.935	Hydrophilic surface: 15.121

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.