MMsINC Database Search


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

MMsINC code: MMs00022360

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

O(CCCC)c1ccc(cc1)C

InChI:

InChI=1/C11H16O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1484 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.95338	SlogP: 3.17392	Reactive groups: 0

Topological Properties
Globularity: 0.0216453	Sterimol/B1: 2.37556	Sterimol/B2: 2.5124	Sterimol/B3: 3.59966
Sterimol/B4: 4.13866	Sterimol/L: 14.5347

Surface and Volume Properties
Accessible surface: 416.286	Positive charged surface: 283.068	Negative charged surface: 133.218	Volume: 188.125
Hydrophobic surface: 386.879	Hydrophilic surface: 29.407

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.