MMsINC Database Search


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

MMsINC code: MMs02900549

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=C(CC)c1ccc(cc1)CC

InChI:

InChI=1/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6549 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.88806	SlogP: 2.84167	Reactive groups: 0

Topological Properties
Globularity: 0.0458649	Sterimol/B1: 2.0727	Sterimol/B2: 3.22734	Sterimol/B3: 3.45537
Sterimol/B4: 4.3012	Sterimol/L: 13.3857

Surface and Volume Properties
Accessible surface: 392.878	Positive charged surface: 249.923	Negative charged surface: 142.954	Volume: 180.375
Hydrophobic surface: 316.481	Hydrophilic surface: 76.397

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.