MMsINC Database Search


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MMsINC code: MMs02414901

Type: Neutral
Formula: C₁₁H₉NO₆

SMILES:

Oc1ccc(NC(=O)\C=C/C(O)=O)cc1C(O)=O

InChI:

InChI=1/C11H9NO6/c13-8-2-1-6(5-7(8)11(17)18)12-9(14)3-4-10(15)16/h1-5,13H,(H,12,14)(H,15,16)(H,17,18)/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8208 kcal/mol

Physical Properties
Molecular Weight: 251.194 g/mol	logS: -1.69608	SlogP: 0.6697	Reactive groups: 0

Topological Properties
Globularity: 0.0136581	Sterimol/B1: 2.5373	Sterimol/B2: 2.6027	Sterimol/B3: 2.62686
Sterimol/B4: 7.30037	Sterimol/L: 12.9026

Surface and Volume Properties
Accessible surface: 439.131	Positive charged surface: 250.334	Negative charged surface: 188.797	Volume: 208.75
Hydrophobic surface: 177.451	Hydrophilic surface: 261.68

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02414902
NCID-ZINC04900356