MMsINC Database Search


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

MMsINC code: MMs01816304

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(CCn1c2c(c3c1cccc3)cccc2)CCO

InChI:

InChI=1/C16H17NO2/c18-10-12-19-11-9-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,18H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5782 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.35557	SlogP: 3.0698	Reactive groups: 0

Topological Properties
Globularity: 0.0476487	Sterimol/B1: 2.66588	Sterimol/B2: 2.87162	Sterimol/B3: 3.402
Sterimol/B4: 9.05278	Sterimol/L: 14.0431

Surface and Volume Properties
Accessible surface: 512.777	Positive charged surface: 328.311	Negative charged surface: 173.61	Volume: 260.375
Hydrophobic surface: 455.643	Hydrophilic surface: 57.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.