MMsINC Database Search


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

MMsINC code: MMs02898703

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

OC(=O)\C=C/1\CC(CCC\1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H22O2/c1-12(2)14-6-8-15(9-7-14)16-5-3-4-13(10-16)11-17(18)19/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,18,19)/b13-11-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9675 kcal/mol

Physical Properties
Molecular Weight: 258.361 g/mol	logS: -5.19355	SlogP: 4.4786	Reactive groups: 0

Topological Properties
Globularity: 0.0857818	Sterimol/B1: 2.53215	Sterimol/B2: 4.09505	Sterimol/B3: 4.73004
Sterimol/B4: 6.29784	Sterimol/L: 14.5815

Surface and Volume Properties
Accessible surface: 512.121	Positive charged surface: 347.131	Negative charged surface: 164.99	Volume: 274
Hydrophobic surface: 378.829	Hydrophilic surface: 133.292

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

MMs02898704
PUBCHEM-ZINC02546392