MMsINC Database Search


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

MMsINC code: MMs01870528

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)C)CC

InChI:

InChI=1/C16H17NO/c1-3-18-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-12H,3H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0568 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.09326	SlogP: 4.445	Reactive groups: 0

Topological Properties
Globularity: 0.141964	Sterimol/B1: 2.39734	Sterimol/B2: 5.27328	Sterimol/B3: 5.49452
Sterimol/B4: 6.22554	Sterimol/L: 12.9433

Surface and Volume Properties
Accessible surface: 473.789	Positive charged surface: 281.313	Negative charged surface: 181.819	Volume: 251.375
Hydrophobic surface: 429.714	Hydrophilic surface: 44.075

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.