MMsINC Database Search


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

MMsINC code: MMs01014488

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(C(=O)c1[nH]c(cc1)-c1ccccc1)C

InChI:

InChI=1/C12H11NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-8,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9173 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.75793	SlogP: 2.4683	Reactive groups: 0

Topological Properties
Globularity: 0.00533361	Sterimol/B1: 2.37477	Sterimol/B2: 2.37533	Sterimol/B3: 3.16895
Sterimol/B4: 5.65282	Sterimol/L: 13.7848

Surface and Volume Properties
Accessible surface: 420.463	Positive charged surface: 247.251	Negative charged surface: 173.212	Volume: 199.875
Hydrophobic surface: 348.418	Hydrophilic surface: 72.045

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