MMsINC Database Search


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MMsINC code: MMs03213821

Type: Neutral
Formula: C₉H₉ClO

SMILES:

ClC(Cc1ccc(O)cc1)=C

InChI:

InChI=1/C9H9ClO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,11H,1,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4606 kcal/mol

Physical Properties
Molecular Weight: 168.623 g/mol	logS: -2.38502	SlogP: 2.79607	Reactive groups: 0

Topological Properties
Globularity: 0.102399	Sterimol/B1: 2.54004	Sterimol/B2: 3.03715	Sterimol/B3: 3.74001
Sterimol/B4: 4.62049	Sterimol/L: 10.9119

Surface and Volume Properties
Accessible surface: 354.301	Positive charged surface: 179.721	Negative charged surface: 174.58	Volume: 162.625
Hydrophobic surface: 269.645	Hydrophilic surface: 84.656

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

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Ions/Tautomers related molecules: no related molecules available.