MMsINC Database Search


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

MMsINC code: MMs00297249

Type: Neutral
Formula: C₁₃H₂₄O

SMILES:

O1C2(C(CCC1C)C(CCC2)(C)C)C

InChI:

InChI=1/C13H24O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h10-11H,5-9H2,1-4H3/t10-,11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1165 kcal/mol

Physical Properties
Molecular Weight: 196.334 g/mol	logS: -3.31612	SlogP: 3.7703	Reactive groups: 0

Topological Properties
Globularity: 0.269991	Sterimol/B1: 3.20696	Sterimol/B2: 3.85944	Sterimol/B3: 4.11541
Sterimol/B4: 4.57197	Sterimol/L: 10.8325

Surface and Volume Properties
Accessible surface: 395.073	Positive charged surface: 295.951	Negative charged surface: 99.1212	Volume: 222.25
Hydrophobic surface: 323.748	Hydrophilic surface: 71.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.