MMsINC Database Search


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

MMsINC code: MMs03273429

Type: Neutral
Formula: C₁₇H₂₂O

SMILES:

Oc1cc2c(cc(cc2)CCCCC(C)C)cc1

InChI:

InChI=1/C17H22O/c1-13(2)5-3-4-6-14-7-8-16-12-17(18)10-9-15(16)11-14/h7-13,18H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1832 kcal/mol

Physical Properties
Molecular Weight: 242.362 g/mol	logS: -6.46605	SlogP: 4.91417	Reactive groups: 0

Topological Properties
Globularity: 0.0496275	Sterimol/B1: 2.13041	Sterimol/B2: 4.16389	Sterimol/B3: 4.34079
Sterimol/B4: 4.75946	Sterimol/L: 17.5705

Surface and Volume Properties
Accessible surface: 532.238	Positive charged surface: 347.358	Negative charged surface: 172.395	Volume: 270.875
Hydrophobic surface: 441.265	Hydrophilic surface: 90.973

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

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.