MMsINC Database Search


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MMsINC code: MMs00454356

Type: Neutral
Formula: C₁₃H₁₃ClO₂

SMILES:

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

InChI:

InChI=1/C13H13ClO2/c1-2-3-6-10-12(14)9-7-4-5-8-11(9)16-13(10)15/h4-5,7-8H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.758 kcal/mol

Physical Properties
Molecular Weight: 236.698 g/mol	logS: -5.16444	SlogP: 3.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0607789	Sterimol/B1: 2.10612	Sterimol/B2: 4.07927	Sterimol/B3: 4.23041
Sterimol/B4: 4.63011	Sterimol/L: 14.5031

Surface and Volume Properties
Accessible surface: 444.257	Positive charged surface: 243.53	Negative charged surface: 200.727	Volume: 222
Hydrophobic surface: 366.594	Hydrophilic surface: 77.663

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.