MMsINC Database Search


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

MMsINC code: MMs02997517

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

OCC1Cc2ccc(CCc3ccc1cc3)cc2

InChI:

InChI=1/C17H18O/c18-12-17-11-15-5-3-13(4-6-15)1-2-14-7-9-16(17)10-8-14/h3-10,17-18H,1-2,11-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=249.279 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -3.7671	SlogP: 3.10371	Reactive groups: 0

Topological Properties
Globularity: 0.244415	Sterimol/B1: 2.16989	Sterimol/B2: 3.68195	Sterimol/B3: 4.68247
Sterimol/B4: 5.47268	Sterimol/L: 11.4385

Surface and Volume Properties
Accessible surface: 411.867	Positive charged surface: 284.891	Negative charged surface: 126.976	Volume: 238
Hydrophobic surface: 364.5	Hydrophilic surface: 47.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.