MMsINC Database Search


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

MMsINC code: MMs02365025

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O1CCCCC1c1ccccc1

InChI:

InChI=1/C11H14O/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-3,6-7,11H,4-5,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6135 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.25523	SlogP: 3.0237	Reactive groups: 0

Topological Properties
Globularity: 0.118126	Sterimol/B1: 3.06131	Sterimol/B2: 3.46172	Sterimol/B3: 3.46967
Sterimol/B4: 3.84877	Sterimol/L: 12.0116

Surface and Volume Properties
Accessible surface: 375.244	Positive charged surface: 259.53	Negative charged surface: 115.715	Volume: 176.875
Hydrophobic surface: 368.671	Hydrophilic surface: 6.573

Pharmacophoric Properties
Hydrogen bond donors: 0	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.