MMsINC Database Search


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

MMsINC code: MMs03189240

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1O)C(c1cc(Cl)c(O)cc1)c1ncccc1

InChI:

InChI=1/C18H13Cl2NO2/c19-13-9-11(4-6-16(13)22)18(15-3-1-2-8-21-15)12-5-7-17(23)14(20)10-12/h1-10,18,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.331 kcal/mol

Physical Properties
Molecular Weight: 346.213 g/mol	logS: -4.46973	SlogP: 4.9798	Reactive groups: 0

Topological Properties
Globularity: 0.212627	Sterimol/B1: 3.57458	Sterimol/B2: 3.69899	Sterimol/B3: 5.30622
Sterimol/B4: 9.48072	Sterimol/L: 12.9047

Surface and Volume Properties
Accessible surface: 553.163	Positive charged surface: 268.178	Negative charged surface: 284.985	Volume: 301.375
Hydrophobic surface: 450.448	Hydrophilic surface: 102.715

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.