MMsINC Database Search


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

MMsINC code: MMs02335571

Type: Ionized
Formula: C₁₁H₈NO₅-

SMILES:

O1C(c2ccccc2)C(=O)N(CC(=O)[O-])C1=O

InChI:

InChI=1/C11H9NO5/c13-8(14)6-12-10(15)9(17-11(12)16)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8211 kcal/mol

Physical Properties
Molecular Weight: 234.187 g/mol	logS: -2.29428	SlogP: -0.4481	Reactive groups: 0

Topological Properties
Globularity: 0.0919325	Sterimol/B1: 3.12985	Sterimol/B2: 3.7499	Sterimol/B3: 4.0697
Sterimol/B4: 4.99415	Sterimol/L: 12.3842

Surface and Volume Properties
Accessible surface: 408.216	Positive charged surface: 187.841	Negative charged surface: 220.375	Volume: 198.75
Hydrophobic surface: 229.365	Hydrophilic surface: 178.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02335570
NCID-ZINC01707328