MMsINC Database Search


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

MMsINC code: MMs03541191

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

Oc1ccccc1\C=N\CCC(=O)[O-]

InChI:

InChI=1/C10H11NO3/c12-9-4-2-1-3-8(9)7-11-6-5-10(13)14/h1-4,7,12H,5-6H2,(H,13,14)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3192 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -1.26202	SlogP: -0.0489	Reactive groups: 0

Topological Properties
Globularity: 0.0130625	Sterimol/B1: 2.37485	Sterimol/B2: 2.37697	Sterimol/B3: 2.9817
Sterimol/B4: 4.85723	Sterimol/L: 14.0201

Surface and Volume Properties
Accessible surface: 397.494	Positive charged surface: 225.608	Negative charged surface: 171.886	Volume: 180.875
Hydrophobic surface: 257.126	Hydrophilic surface: 140.368

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

Parent related molecule:

MMs03541190
PUBCHEM-ZINC06095122