MMsINC Database Search


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

MMsINC code: MMs02995343

Type: Neutral
Formula: C₉H₈Cl₃NO₂

SMILES:

Clc1ccc(cc1)C(=O)NC(O)C(Cl)Cl

InChI:

InChI=1/C9H8Cl3NO2/c10-6-3-1-5(2-4-6)8(14)13-9(15)7(11)12/h1-4,7,9,15H,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2327 kcal/mol

Physical Properties
Molecular Weight: 268.527 g/mol	logS: -3.35478	SlogP: 2.6118	Reactive groups: 0

Topological Properties
Globularity: 0.0644151	Sterimol/B1: 2.541	Sterimol/B2: 3.40455	Sterimol/B3: 4.31559
Sterimol/B4: 5.25775	Sterimol/L: 14.7412

Surface and Volume Properties
Accessible surface: 440.546	Positive charged surface: 140.139	Negative charged surface: 300.407	Volume: 211.5
Hydrophobic surface: 237.504	Hydrophilic surface: 203.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.