MMsINC Database Search


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

MMsINC code: MMs00009160

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

OC1=C2CCC(C)(C1=O)C2(C)C

InChI:

InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h11H,4-5H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.458 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.36336	SlogP: 2.2075	Reactive groups: 1

Topological Properties
Globularity: 0.779911	Sterimol/B1: 2.49275	Sterimol/B2: 3.33855	Sterimol/B3: 4.9963
Sterimol/B4: 5.47193	Sterimol/L: 8.55927

Surface and Volume Properties
Accessible surface: 339.708	Positive charged surface: 218.378	Negative charged surface: 121.33	Volume: 170.625
Hydrophobic surface: 211.905	Hydrophilic surface: 127.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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.