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MMsINC code: MMs02633990

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

Clc1cc(ccc1OCC)C(O)=O

InChI:

InChI=1/C9H9ClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2055 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.46616	SlogP: 2.4369	Reactive groups: 0

Topological Properties
Globularity: 0.0156482	Sterimol/B1: 2.37588	Sterimol/B2: 2.37648	Sterimol/B3: 3.84087
Sterimol/B4: 5.02396	Sterimol/L: 13.1415

Surface and Volume Properties
Accessible surface: 391.924	Positive charged surface: 209.16	Negative charged surface: 182.764	Volume: 177.5
Hydrophobic surface: 270.349	Hydrophilic surface: 121.575

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

MMs02633991
PUBCHEM-ZINC00122896