MMsINC Database Search


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

MMsINC code: MMs00020366

Type: Neutral
Formula: C₇H₇ClO

SMILES:

Clc1cc(O)c(cc1)C

InChI:

InChI=1/C7H7ClO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3193 kcal/mol

Physical Properties
Molecular Weight: 142.585 g/mol	logS: -1.91769	SlogP: 2.35402	Reactive groups: 0

Topological Properties
Globularity: 0.0375589	Sterimol/B1: 2.16357	Sterimol/B2: 2.50603	Sterimol/B3: 3.39668
Sterimol/B4: 4.31827	Sterimol/L: 9.98105

Surface and Volume Properties
Accessible surface: 311.379	Positive charged surface: 147.865	Negative charged surface: 163.514	Volume: 129.5
Hydrophobic surface: 267.311	Hydrophilic surface: 44.068

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.