MMsINC Database Search


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

MMsINC code: MMs02242837

Type: Tautomer
Formula: C₁₁H₉NO₅

SMILES:

OC(=O)c1ccccc1C(=O)N\C(=C\O)\C=O

InChI:

InChI=1/C11H9NO5/c13-5-7(6-14)12-10(15)8-3-1-2-4-9(8)11(16)17/h1-6,13H,(H,12,15)(H,16,17)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8685 kcal/mol

Physical Properties
Molecular Weight: 235.195 g/mol	logS: -1.47961	SlogP: 0.7129	Reactive groups: 1

Topological Properties
Globularity: 0.133216	Sterimol/B1: 2.48734	Sterimol/B2: 3.66297	Sterimol/B3: 4.16577
Sterimol/B4: 7.17809	Sterimol/L: 12.1904

Surface and Volume Properties
Accessible surface: 425.445	Positive charged surface: 247.191	Negative charged surface: 178.254	Volume: 203
Hydrophobic surface: 215.133	Hydrophilic surface: 210.312

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:

Parent related molecule:

MMs02242835
NCID-ZINC01586881