MMsINC Database Search


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

MMsINC code: MMs03241752

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

OC(=O)\C=C\c1nc(ccc1)\C=C\C(O)=O

InChI:

InChI=1/C11H9NO4/c13-10(14)6-4-8-2-1-3-9(12-8)5-7-11(15)16/h1-7H,(H,13,14)(H,15,16)/b6-4+,7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.15645 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.38302	SlogP: 1.2772	Reactive groups: 0

Topological Properties
Globularity: 9.14607e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09845	Sterimol/B3: 2.56461
Sterimol/B4: 8.09731	Sterimol/L: 12.9192

Surface and Volume Properties
Accessible surface: 433.283	Positive charged surface: 210.315	Negative charged surface: 222.968	Volume: 199.75
Hydrophobic surface: 212.072	Hydrophilic surface: 221.211

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03241753
PUBCHEM-ZINC05331425