MMsINC Database Search


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

MMsINC code: MMs02877830

Type: Neutral
Formula: C₂₁H₁₈Cl₃NO₃

SMILES:

Clc1cc(cc(OC)c1OCc1ccc(Cl)cc1Cl)CNc1ccc(O)cc1

InChI:

InChI=1/C21H18Cl3NO3/c1-27-20-9-13(11-25-16-4-6-17(26)7-5-16)8-19(24)21(20)28-12-14-2-3-15(22)10-18(14)23/h2-10,25-26H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.08 kcal/mol

Physical Properties
Molecular Weight: 438.738 g/mol	logS: -6.65882	SlogP: 7.0849	Reactive groups: 0

Topological Properties
Globularity: 0.0557956	Sterimol/B1: 2.3226	Sterimol/B2: 3.95177	Sterimol/B3: 5.05524
Sterimol/B4: 8.33603	Sterimol/L: 22.1701

Surface and Volume Properties
Accessible surface: 708.172	Positive charged surface: 357.128	Negative charged surface: 351.043	Volume: 383.75
Hydrophobic surface: 629.746	Hydrophilic surface: 78.426

Pharmacophoric Properties
Hydrogen bond donors: 2	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.