MMsINC Database Search


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MMsINC code: MMs00699803

Type: Neutral
Formula: C₁₈H₁₉ClO

SMILES:

Clc1cc(ccc1)C1(CCCCC1)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.816 kcal/mol

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

Topological Properties
Globularity: 0.295516	Sterimol/B1: 2.83375	Sterimol/B2: 3.14792	Sterimol/B3: 5.77389
Sterimol/B4: 7.30198	Sterimol/L: 12.2449

Surface and Volume Properties
Accessible surface: 497.109	Positive charged surface: 282.218	Negative charged surface: 214.891	Volume: 281.5
Hydrophobic surface: 446.125	Hydrophilic surface: 50.984

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.