MMsINC Database Search


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

MMsINC code: MMs00012661

Type: Neutral
Formula: C₉H₁₂O

SMILES:

OCC(C)c1ccccc1

InChI:

InChI=1/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7283 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.41914	SlogP: 1.7824	Reactive groups: 0

Topological Properties
Globularity: 0.203006	Sterimol/B1: 2.32718	Sterimol/B2: 3.73057	Sterimol/B3: 3.88487
Sterimol/B4: 4.90633	Sterimol/L: 10.6938

Surface and Volume Properties
Accessible surface: 341.695	Positive charged surface: 224.354	Negative charged surface: 117.341	Volume: 151.375
Hydrophobic surface: 271.956	Hydrophilic surface: 69.739

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.