MMsINC Database Search


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MMsINC code: MMs00078549

Type: Neutral
Formula: C₁₂H₉ClO₃

SMILES:

Clc1cc(C)c(OC(=O)c2occc2)cc1

InChI:

InChI=1/C12H9ClO3/c1-8-7-9(13)4-5-10(8)16-12(14)11-3-2-6-15-11/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1036 kcal/mol

Physical Properties
Molecular Weight: 236.654 g/mol	logS: -4.14527	SlogP: 3.46062	Reactive groups: 0

Topological Properties
Globularity: 0.0695252	Sterimol/B1: 2.29674	Sterimol/B2: 3.04699	Sterimol/B3: 3.80105
Sterimol/B4: 6.1055	Sterimol/L: 14.7558

Surface and Volume Properties
Accessible surface: 434.797	Positive charged surface: 185.938	Negative charged surface: 248.859	Volume: 210.125
Hydrophobic surface: 393.087	Hydrophilic surface: 41.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.