MMsINC Database Search


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

MMsINC code: MMs00709793

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

OCC(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C14H20O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13-15H,2,5-6,9-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2144 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -3.8932	SlogP: 3.3428	Reactive groups: 0

Topological Properties
Globularity: 0.175081	Sterimol/B1: 3.07999	Sterimol/B2: 3.54767	Sterimol/B3: 4.0826
Sterimol/B4: 6.5423	Sterimol/L: 12.0814

Surface and Volume Properties
Accessible surface: 431.73	Positive charged surface: 312.731	Negative charged surface: 118.999	Volume: 226.25
Hydrophobic surface: 383.863	Hydrophilic surface: 47.867

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.