MMsINC Database Search


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

MMsINC code: MMs02252813

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O(C)c1ccc(cc1CC=C)C

InChI:

InChI=1/C11H14O/c1-4-5-10-8-9(2)6-7-11(10)12-3/h4,6-8H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7824 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -3.06734	SlogP: 2.73209	Reactive groups: 0

Topological Properties
Globularity: 0.103484	Sterimol/B1: 2.88497	Sterimol/B2: 3.0244	Sterimol/B3: 3.11263
Sterimol/B4: 6.80854	Sterimol/L: 10.4157

Surface and Volume Properties
Accessible surface: 392.251	Positive charged surface: 269.609	Negative charged surface: 122.641	Volume: 184.25
Hydrophobic surface: 342.338	Hydrophilic surface: 49.913

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.