MMsINC Database Search


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

MMsINC code: MMs00747190

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCCCCOc1ccc(cc1OC)C

InChI:

InChI=1/C18H20Cl2O3/c1-13-8-9-16(17(12-13)21-2)22-10-3-4-11-23-18-14(19)6-5-7-15(18)20/h5-9,12H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5026 kcal/mol

Physical Properties
Molecular Weight: 355.261 g/mol	logS: -5.6764	SlogP: 5.54842	Reactive groups: 0

Topological Properties
Globularity: 0.0345393	Sterimol/B1: 2.88328	Sterimol/B2: 4.74811	Sterimol/B3: 4.75178
Sterimol/B4: 7.11647	Sterimol/L: 19.7062

Surface and Volume Properties
Accessible surface: 637.792	Positive charged surface: 371.055	Negative charged surface: 266.737	Volume: 330
Hydrophobic surface: 618.614	Hydrophilic surface: 19.178

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.