MMsINC Database Search


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

MMsINC code: MMs02248979

Type: Neutral
Formula: C₁₂H₁₉NO₂

SMILES:

O(Cc1ccccc1)C(C(N)COC)C

InChI:

InChI=1/C12H19NO2/c1-10(12(13)9-14-2)15-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,13H2,1-2H3/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3605 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -1.66229	SlogP: 1.8318	Reactive groups: 0

Topological Properties
Globularity: 0.107882	Sterimol/B1: 2.00425	Sterimol/B2: 3.30683	Sterimol/B3: 3.77498
Sterimol/B4: 7.57496	Sterimol/L: 13.0691

Surface and Volume Properties
Accessible surface: 468.494	Positive charged surface: 346.41	Negative charged surface: 122.084	Volume: 226.625
Hydrophobic surface: 388.497	Hydrophilic surface: 79.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02248980
NCID-ZINC01594650