MMsINC Database Search


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

MMsINC code: MMs02838806

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

ClC(C(=O)c1ccccc1)CC

InChI:

InChI=1/C10H11ClO/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9915 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -2.98405	SlogP: 3.3066	Reactive groups: 0

Topological Properties
Globularity: 0.0673537	Sterimol/B1: 2.49735	Sterimol/B2: 3.31325	Sterimol/B3: 3.7388
Sterimol/B4: 5.03894	Sterimol/L: 11.3818

Surface and Volume Properties
Accessible surface: 378.855	Positive charged surface: 182.438	Negative charged surface: 196.417	Volume: 178.125
Hydrophobic surface: 267.358	Hydrophilic surface: 111.497

Pharmacophoric Properties
Hydrogen bond donors: 0	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.