MMsINC Database Search


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MMsINC code: MMs00797908

Type: Neutral
Formula: C₉H₁₁ClO₃

SMILES:

Clc1cc(CO)c(OCCO)cc1

InChI:

InChI=1/C9H11ClO3/c10-8-1-2-9(13-4-3-11)7(5-8)6-12/h1-2,5,11-12H,3-4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8883 kcal/mol

Physical Properties
Molecular Weight: 202.637 g/mol	logS: -1.73803	SlogP: 1.4698	Reactive groups: 0

Topological Properties
Globularity: 0.0422489	Sterimol/B1: 2.553	Sterimol/B2: 2.64468	Sterimol/B3: 2.67301
Sterimol/B4: 7.16379	Sterimol/L: 12.2038

Surface and Volume Properties
Accessible surface: 403.415	Positive charged surface: 251.739	Negative charged surface: 151.676	Volume: 182.625
Hydrophobic surface: 297.095	Hydrophilic surface: 106.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.