MMsINC Database Search


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

MMsINC code: MMs03380304

Type: Neutral
Formula: C₁₃H₂₂O₂

SMILES:

OC(CCC1CC(CC(=C1)C)C=O)(C)C

InChI:

InChI=1/C13H22O2/c1-10-6-11(4-5-13(2,3)15)8-12(7-10)9-14/h6,9,11-12,15H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2808 kcal/mol

Physical Properties
Molecular Weight: 210.317 g/mol	logS: -1.37367	SlogP: 2.7089	Reactive groups: 1

Topological Properties
Globularity: 0.101922	Sterimol/B1: 2.00613	Sterimol/B2: 3.26369	Sterimol/B3: 3.41234
Sterimol/B4: 7.05122	Sterimol/L: 13.2661

Surface and Volume Properties
Accessible surface: 456.696	Positive charged surface: 322.233	Negative charged surface: 134.463	Volume: 232.75
Hydrophobic surface: 314.622	Hydrophilic surface: 142.074

Pharmacophoric Properties
Hydrogen bond donors: 1	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.