MMsINC Database Search


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

MMsINC code: MMs03349005

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

Oc1c(cc(cc1CC)C=O)C(C)C

InChI:

InChI=1/C12H16O2/c1-4-10-5-9(7-13)6-11(8(2)3)12(10)14/h5-8,14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4474 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.89564	SlogP: 2.89047	Reactive groups: 1

Topological Properties
Globularity: 0.153318	Sterimol/B1: 2.7521	Sterimol/B2: 2.89259	Sterimol/B3: 4.31255
Sterimol/B4: 7.0063	Sterimol/L: 11.3472

Surface and Volume Properties
Accessible surface: 416.29	Positive charged surface: 282.653	Negative charged surface: 133.637	Volume: 204.5
Hydrophobic surface: 256.529	Hydrophilic surface: 159.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.