MMsINC Database Search


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MMsINC code: MMs00448766

Type: Neutral
Formula: C₉H₁₁ClO₂

SMILES:

ClCC(O)COc1ccccc1

InChI:

InChI=1/C9H11ClO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9658 kcal/mol

Physical Properties
Molecular Weight: 186.638 g/mol	logS: -1.998	SlogP: 1.6651	Reactive groups: 1

Topological Properties
Globularity: 0.0470815	Sterimol/B1: 2.61428	Sterimol/B2: 3.06775	Sterimol/B3: 3.45192
Sterimol/B4: 4.32527	Sterimol/L: 13.5498

Surface and Volume Properties
Accessible surface: 393.777	Positive charged surface: 208.155	Negative charged surface: 185.622	Volume: 175.875
Hydrophobic surface: 274.689	Hydrophilic surface: 119.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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.