MMsINC Database Search


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

MMsINC code: MMs02550150

Type: Neutral
Formula: C₁₃H₉Cl₂FO

SMILES:

Clc1cc(cc(F)c1)C(O)c1cc(Cl)ccc1

InChI:

InChI=1/C13H9Cl2FO/c14-10-3-1-2-8(4-10)13(17)9-5-11(15)7-12(16)6-9/h1-7,13,17H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6747 kcal/mol

Physical Properties
Molecular Weight: 271.118 g/mol	logS: -4.68736	SlogP: 4.3097	Reactive groups: 0

Topological Properties
Globularity: 0.180877	Sterimol/B1: 2.64416	Sterimol/B2: 2.70145	Sterimol/B3: 4.73574
Sterimol/B4: 5.97198	Sterimol/L: 11.7125

Surface and Volume Properties
Accessible surface: 445.917	Positive charged surface: 150.237	Negative charged surface: 295.68	Volume: 228.25
Hydrophobic surface: 407.805	Hydrophilic surface: 38.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.