MMsINC Database Search


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MMsINC code: MMs00453786

Type: Neutral
Formula: C₁₁H₉ClO₂

SMILES:

ClC=1c2c(OC(=O)C=1CC)cccc2

InChI:

InChI=1/C11H9ClO2/c1-2-7-10(12)8-5-3-4-6-9(8)14-11(7)13/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9862 kcal/mol

Physical Properties
Molecular Weight: 208.644 g/mol	logS: -4.134	SlogP: 2.9655	Reactive groups: 0

Topological Properties
Globularity: 0.0487512	Sterimol/B1: 2.11228	Sterimol/B2: 3.47796	Sterimol/B3: 4.31869
Sterimol/B4: 4.35394	Sterimol/L: 12.1678

Surface and Volume Properties
Accessible surface: 383.022	Positive charged surface: 189.212	Negative charged surface: 193.81	Volume: 187.25
Hydrophobic surface: 305.927	Hydrophilic surface: 77.095

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.