MMsINC Database Search


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

MMsINC code: MMs02474484

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O=C(C1CC1C(=O)C)c1ccccc1

InChI:

InChI=1/C12H12O2/c1-8(13)10-7-11(10)12(14)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1071 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -1.89207	SlogP: 2.0944	Reactive groups: 0

Topological Properties
Globularity: 0.0888536	Sterimol/B1: 2.44312	Sterimol/B2: 3.72174	Sterimol/B3: 4.1659
Sterimol/B4: 4.90699	Sterimol/L: 13.1861

Surface and Volume Properties
Accessible surface: 412.653	Positive charged surface: 225.321	Negative charged surface: 187.332	Volume: 195.25
Hydrophobic surface: 326.88	Hydrophilic surface: 85.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.