MMsINC Database Search


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

MMsINC code: MMs02379799

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

O=CC1(CCC(=CC1)CCC=C(C)C)C

InChI:

InChI=1/C14H22O/c1-12(2)5-4-6-13-7-9-14(3,11-15)10-8-13/h5,7,11H,4,6,8-10H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7114 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -2.69932	SlogP: 4.0483	Reactive groups: 1

Topological Properties
Globularity: 0.0813957	Sterimol/B1: 2.35027	Sterimol/B2: 2.97269	Sterimol/B3: 3.75497
Sterimol/B4: 5.08854	Sterimol/L: 14.4196

Surface and Volume Properties
Accessible surface: 462.608	Positive charged surface: 325.173	Negative charged surface: 137.434	Volume: 236.25
Hydrophobic surface: 375.762	Hydrophilic surface: 86.846

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