MMsINC Database Search


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

MMsINC code: MMs02851294

Type: Ionized
Formula: C₁₂H₁₆NO₂+

SMILES:

O(Cc1ccccc1)C(=O)CC[NH+]1CC1

InChI:

InChI=1/C12H15NO2/c14-12(6-7-13-8-9-13)15-10-11-4-2-1-3-5-11/h1-5H,6-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4231 kcal/mol

Physical Properties
Molecular Weight: 206.265 g/mol	logS: -1.67087	SlogP: 0.2848	Reactive groups: 1

Topological Properties
Globularity: 0.0488244	Sterimol/B1: 2.49116	Sterimol/B2: 3.20063	Sterimol/B3: 3.83516
Sterimol/B4: 4.45484	Sterimol/L: 15.4976

Surface and Volume Properties
Accessible surface: 468.431	Positive charged surface: 344.019	Negative charged surface: 124.412	Volume: 214.375
Hydrophobic surface: 402.043	Hydrophilic surface: 66.388

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

Parent related molecule:

MMs02851293
PUBCHEM-ZINC02014862