MMsINC Database Search


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

MMsINC code: MMs00004909

Type: Ionized
Formula: C₈H₈NO₂-

SMILES:

O=C([O-])C(N)c1ccccc1

InChI:

InChI=1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2711 kcal/mol

Physical Properties
Molecular Weight: 150.157 g/mol	logS: -1.30609	SlogP: -0.4682	Reactive groups: 0

Topological Properties
Globularity: 0.135257	Sterimol/B1: 3.35887	Sterimol/B2: 3.56853	Sterimol/B3: 3.99001
Sterimol/B4: 4.08248	Sterimol/L: 9.87171

Surface and Volume Properties
Accessible surface: 324.67	Positive charged surface: 163.413	Negative charged surface: 161.257	Volume: 144.75
Hydrophobic surface: 190.664	Hydrophilic surface: 134.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00004908
ACROSORGANICS-ZINC00154476