MMsINC Database Search


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MMsINC code: MMs03262794

Type: Neutral
Formula: C₁₂H₁₅ClO₂

SMILES:

Clc1cccc(C(=O)CCCCC)c1O

InChI:

InChI=1/C12H15ClO2/c1-2-3-4-8-11(14)9-6-5-7-10(13)12(9)15/h5-7,15H,2-4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.321 kcal/mol

Physical Properties
Molecular Weight: 226.703 g/mol	logS: -3.81692	SlogP: 3.8086	Reactive groups: 0

Topological Properties
Globularity: 0.021617	Sterimol/B1: 2.40764	Sterimol/B2: 2.49048	Sterimol/B3: 3.8884
Sterimol/B4: 4.53938	Sterimol/L: 15.7659

Surface and Volume Properties
Accessible surface: 460.394	Positive charged surface: 277.787	Negative charged surface: 182.607	Volume: 220
Hydrophobic surface: 374.175	Hydrophilic surface: 86.219

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.