MMsINC Database Search


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MMsINC code: MMs00022125

Type: Neutral
Formula: C₈H₇ClO₃

SMILES:

Clc1cc(ccc1O)C(OC)=O

InChI:

InChI=1/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.349 kcal/mol

Physical Properties
Molecular Weight: 186.594 g/mol	logS: -2.13895	SlogP: 1.8322	Reactive groups: 0

Topological Properties
Globularity: 0.0153873	Sterimol/B1: 2.36086	Sterimol/B2: 2.38834	Sterimol/B3: 4.17554
Sterimol/B4: 4.54084	Sterimol/L: 11.6161

Surface and Volume Properties
Accessible surface: 366.44	Positive charged surface: 205.626	Negative charged surface: 160.814	Volume: 159.5
Hydrophobic surface: 279.764	Hydrophilic surface: 86.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.