MMsINC Database Search


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MMsINC code: MMs00020369

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

ClCC1Oc2c(OC1)cccc2

InChI:

InChI=1/C9H9ClO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7445 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.39976	SlogP: 2.0652	Reactive groups: 1

Topological Properties
Globularity: 0.0487874	Sterimol/B1: 2.87376	Sterimol/B2: 2.87461	Sterimol/B3: 3.45786
Sterimol/B4: 4.47053	Sterimol/L: 11.2519

Surface and Volume Properties
Accessible surface: 369.214	Positive charged surface: 204.576	Negative charged surface: 164.638	Volume: 165.25
Hydrophobic surface: 282.88	Hydrophilic surface: 86.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.