MMsINC Database Search


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

MMsINC code: MMs00007865

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

OC(CO)(C)c1ccccc1

InChI:

InChI=1/C9H12O2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6,10-11H,7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4608 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.28057	SlogP: 1.1979	Reactive groups: 0

Topological Properties
Globularity: 0.178111	Sterimol/B1: 2.16502	Sterimol/B2: 2.82933	Sterimol/B3: 4.52359
Sterimol/B4: 4.72606	Sterimol/L: 10.7519

Surface and Volume Properties
Accessible surface: 345.266	Positive charged surface: 219.997	Negative charged surface: 125.269	Volume: 156.375
Hydrophobic surface: 242.721	Hydrophilic surface: 102.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.