MMsINC Database Search


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

MMsINC code: MMs03807964

Type: Neutral
Formula: C₈H₈NO₂-

SMILES:

OC(=O)C([NH-])c1ccccc1

InChI:

InChI=1/C8H8NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/q-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.692 kcal/mol

Physical Properties
Molecular Weight: 150.157 g/mol	logS: -1.07003	SlogP: 1.1907	Reactive groups: 0

Topological Properties
Globularity: 0.167325	Sterimol/B1: 2.82712	Sterimol/B2: 3.54895	Sterimol/B3: 3.57987
Sterimol/B4: 3.88673	Sterimol/L: 9.77249

Surface and Volume Properties
Accessible surface: 331.007	Positive charged surface: 167.617	Negative charged surface: 163.39	Volume: 143.75
Hydrophobic surface: 194.735	Hydrophilic surface: 136.272

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.