MMsINC Database Search


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MMsINC code: MMs02212671

Type: Neutral
Formula: C₉H₉ClO

SMILES:

Clc1c2c(CCC2)c(O)cc1

InChI:

InChI=1/C9H9ClO/c10-8-4-5-9(11)7-3-1-2-6(7)8/h4-5,11H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0718 kcal/mol

Physical Properties
Molecular Weight: 168.623 g/mol	logS: -2.49134	SlogP: 2.53424	Reactive groups: 0

Topological Properties
Globularity: 0.0754307	Sterimol/B1: 2.68763	Sterimol/B2: 2.84362	Sterimol/B3: 3.96899
Sterimol/B4: 5.65248	Sterimol/L: 9.64069

Surface and Volume Properties
Accessible surface: 345.053	Positive charged surface: 195.469	Negative charged surface: 149.585	Volume: 155.125
Hydrophobic surface: 298.214	Hydrophilic surface: 46.839

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.