MMsINC Database Search


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MMsINC code: MMs00023574

Type: Neutral
Formula: C₈H₉ClO

SMILES:

ClCC(O)c1ccccc1

InChI:

InChI=1/C8H9ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1746 kcal/mol

Physical Properties
Molecular Weight: 156.612 g/mol	logS: -1.92118	SlogP: 2.0543	Reactive groups: 1

Topological Properties
Globularity: 0.107854	Sterimol/B1: 2.69347	Sterimol/B2: 3.24022	Sterimol/B3: 3.58865
Sterimol/B4: 3.78671	Sterimol/L: 11.2885

Surface and Volume Properties
Accessible surface: 339.255	Positive charged surface: 161.503	Negative charged surface: 177.752	Volume: 148.5
Hydrophobic surface: 230.57	Hydrophilic surface: 108.685

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

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Ions/Tautomers related molecules: no related molecules available.