MMsINC Database Search


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

ACROSORGANICS-ZINC00404287

MMsINC code: MMs00007669

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

OC(=O)c1cccc(C)c1N

InChI:

InChI=1/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0039 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.23563	SlogP: 1.27542	Reactive groups: 0

Topological Properties
Globularity: 0.0177065	Sterimol/B1: 2.12953	Sterimol/B2: 2.51525	Sterimol/B3: 3.29057
Sterimol/B4: 5.38651	Sterimol/L: 10.5285

Surface and Volume Properties
Accessible surface: 325.492	Positive charged surface: 199.558	Negative charged surface: 125.934	Volume: 144.5
Hydrophobic surface: 198.207	Hydrophilic surface: 127.285

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00007670
ACROSORGANICS-ZINC00404287