MMsINC Database Search


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

MMsINC code: MMs02879620

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(Cc1ccccc1)CCCC

InChI:

InChI=1/C12H18O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8692 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.77679	SlogP: 2.78017	Reactive groups: 0

Topological Properties
Globularity: 0.0689439	Sterimol/B1: 2.16181	Sterimol/B2: 3.61733	Sterimol/B3: 3.7748
Sterimol/B4: 4.0565	Sterimol/L: 14.7705

Surface and Volume Properties
Accessible surface: 427.882	Positive charged surface: 291.688	Negative charged surface: 136.194	Volume: 205.625
Hydrophobic surface: 373.013	Hydrophilic surface: 54.869

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.