MMsINC Database Search


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

MMsINC code: MMs00021532

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

OC(CC=C)(C)c1ccccc1

InChI:

InChI=1/C11H14O/c1-3-9-11(2,12)10-7-5-4-6-8-10/h3-8,12H,1,9H2,2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8057 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.17471	SlogP: 2.7817	Reactive groups: 0

Topological Properties
Globularity: 0.168685	Sterimol/B1: 2.30911	Sterimol/B2: 2.38334	Sterimol/B3: 4.59304
Sterimol/B4: 5.11117	Sterimol/L: 12.3362

Surface and Volume Properties
Accessible surface: 374.879	Positive charged surface: 216.09	Negative charged surface: 158.789	Volume: 181.375
Hydrophobic surface: 278.782	Hydrophilic surface: 96.097

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.