MMsINC Database Search


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

MMsINC code: MMs00287330

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

Oc1ccccc1C(=O)NNC(=O)CCC(O)=O

InChI:

InChI=1/C11H12N2O5/c14-8-4-2-1-3-7(8)11(18)13-12-9(15)5-6-10(16)17/h1-4,14H,5-6H2,(H,12,15)(H,13,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0572 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -1.21323	SlogP: 0.018	Reactive groups: 0

Topological Properties
Globularity: 0.00730792	Sterimol/B1: 2.40486	Sterimol/B2: 2.4627	Sterimol/B3: 2.55904
Sterimol/B4: 5.89258	Sterimol/L: 16.8581

Surface and Volume Properties
Accessible surface: 472.165	Positive charged surface: 275.227	Negative charged surface: 196.938	Volume: 219.125
Hydrophobic surface: 236.837	Hydrophilic surface: 235.328

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00287331
ASINEX-ZINC03158945