MMsINC Database Search


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MMsINC code: MMs00020530

Type: Neutral
Formula: C₁₂H₁₅ClO

SMILES:

Clc1cc(C2CCCCC2)c(O)cc1

InChI:

InChI=1/C12H15ClO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h6-9,14H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5532 kcal/mol

Physical Properties
Molecular Weight: 210.704 g/mol	logS: -4.39175	SlogP: 4.0933	Reactive groups: 0

Topological Properties
Globularity: 0.167606	Sterimol/B1: 3.63993	Sterimol/B2: 3.66318	Sterimol/B3: 4.66727
Sterimol/B4: 4.69564	Sterimol/L: 12.0701

Surface and Volume Properties
Accessible surface: 413.906	Positive charged surface: 250.174	Negative charged surface: 163.732	Volume: 207.125
Hydrophobic surface: 371.165	Hydrophilic surface: 42.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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.