MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00465714

Type: Neutral
Formula: C₁₄H₂₁ClO

SMILES:

ClCCCC(O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H21ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9,13,16H,4-5,10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1436 kcal/mol

Physical Properties
Molecular Weight: 240.774 g/mol	logS: -4.3443	SlogP: 4.132	Reactive groups: 1

Topological Properties
Globularity: 0.0913752	Sterimol/B1: 2.37126	Sterimol/B2: 2.47925	Sterimol/B3: 4.70841
Sterimol/B4: 4.72709	Sterimol/L: 15.8871

Surface and Volume Properties
Accessible surface: 494.927	Positive charged surface: 295.692	Negative charged surface: 199.235	Volume: 254.75
Hydrophobic surface: 332.249	Hydrophilic surface: 162.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.