MMsINC Database Search


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MMsINC code: MMs01285961

Type: Neutral
Formula: C₁₈H₁₉ClO

SMILES:

Clc1ccc(cc1)C1(CCCCC1)c1ccc(O)cc1

InChI:

InChI=1/C18H19ClO/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,20H,1-3,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7957 kcal/mol

Physical Properties
Molecular Weight: 286.802 g/mol	logS: -6.34766	SlogP: 5.2958	Reactive groups: 0

Topological Properties
Globularity: 0.280226	Sterimol/B1: 2.61866	Sterimol/B2: 4.98108	Sterimol/B3: 5.39304
Sterimol/B4: 6.14858	Sterimol/L: 12.2337

Surface and Volume Properties
Accessible surface: 496.132	Positive charged surface: 284.084	Negative charged surface: 212.048	Volume: 279.75
Hydrophobic surface: 444.593	Hydrophilic surface: 51.539

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.