MMsINC Database Search


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

MMsINC code: MMs03214819

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

OC(=O)C1(CC(=CCC1)CCC=C(C)C)C

InChI:

InChI=1/C14H22O2/c1-11(2)6-4-7-12-8-5-9-14(3,10-12)13(15)16/h6,8H,4-5,7,9-10H2,1-3H3,(H,15,16)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3437 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -2.66261	SlogP: 3.934	Reactive groups: 0

Topological Properties
Globularity: 0.0929072	Sterimol/B1: 2.44393	Sterimol/B2: 3.35063	Sterimol/B3: 4.39232
Sterimol/B4: 5.00809	Sterimol/L: 14.6237

Surface and Volume Properties
Accessible surface: 476.8	Positive charged surface: 327.45	Negative charged surface: 149.35	Volume: 243
Hydrophobic surface: 354.363	Hydrophilic surface: 122.437

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03214820
PUBCHEM-ZINC05158692