MMsINC Database Search


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

MMsINC code: MMs02792305

Type: Neutral
Formula: C₁₃H₁₁ClO

SMILES:

Clc1cc(ccc1)-c1ccccc1CO

InChI:

InChI=1/C13H11ClO/c14-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-15/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7381 kcal/mol

Physical Properties
Molecular Weight: 218.683 g/mol	logS: -4.31657	SlogP: 3.7657	Reactive groups: 0

Topological Properties
Globularity: 0.0887261	Sterimol/B1: 2.99861	Sterimol/B2: 3.51034	Sterimol/B3: 3.54698
Sterimol/B4: 5.86431	Sterimol/L: 12.1112

Surface and Volume Properties
Accessible surface: 422.395	Positive charged surface: 203.713	Negative charged surface: 214.498	Volume: 208.25
Hydrophobic surface: 368.15	Hydrophilic surface: 54.245

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