MMsINC Database Search


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MMsINC code: MMs01370567

Type: Neutral
Formula: C₁₂H₁₁ClO₂

SMILES:

ClCC1=CC(Oc2c1ccc(c2)CC)=O

InChI:

InChI=1/C12H11ClO2/c1-2-8-3-4-10-9(7-13)6-12(14)15-11(10)5-8/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8739 kcal/mol

Physical Properties
Molecular Weight: 222.671 g/mol	logS: -4.53501	SlogP: 2.79017	Reactive groups: 1

Topological Properties
Globularity: 0.0476598	Sterimol/B1: 2.03551	Sterimol/B2: 3.41478	Sterimol/B3: 3.80393
Sterimol/B4: 4.97919	Sterimol/L: 13.4782

Surface and Volume Properties
Accessible surface: 412.489	Positive charged surface: 209.008	Negative charged surface: 203.481	Volume: 205.875
Hydrophobic surface: 253.41	Hydrophilic surface: 159.079

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.