MMsINC Database Search


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

MMsINC code: MMs00023999

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O(Cc1ccccc1)C1CCCC1N

InChI:

InChI=1/C12H17NO/c13-11-7-4-8-12(11)14-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8954 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.94659	SlogP: 2.3494	Reactive groups: 0

Topological Properties
Globularity: 0.0712172	Sterimol/B1: 2.74126	Sterimol/B2: 3.71351	Sterimol/B3: 3.77853
Sterimol/B4: 4.11093	Sterimol/L: 13.2871

Surface and Volume Properties
Accessible surface: 438.925	Positive charged surface: 300.609	Negative charged surface: 138.316	Volume: 206.125
Hydrophobic surface: 371.398	Hydrophilic surface: 67.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00024000
ALFAAESAR-ZINC02572634