MMsINC Database Search


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

MMsINC code: MMs01811999

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

O=C(CCC)C1C(CC=CC1C)(C)C

InChI:

InChI=1/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h6,8,10,12H,5,7,9H2,1-4H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5479 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -2.8821	SlogP: 3.594	Reactive groups: 1

Topological Properties
Globularity: 0.22494	Sterimol/B1: 3.39919	Sterimol/B2: 4.15055	Sterimol/B3: 4.55636
Sterimol/B4: 5.11722	Sterimol/L: 11.4384

Surface and Volume Properties
Accessible surface: 417.883	Positive charged surface: 299.16	Negative charged surface: 118.723	Volume: 221.375
Hydrophobic surface: 311.603	Hydrophilic surface: 106.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.