MMsINC Database Search


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

MMsINC code: MMs03494458

Type: Neutral
Formula: C₁₇H₁₂N₂O₈

SMILES:

O1c2c(ccc(OC)c2)C(O)=C(NC(=O)c2nc(C(O)=O)c(O)cc2)C1=O

InChI:

InChI=1/C17H12N2O8/c1-26-7-2-3-8-11(6-7)27-17(25)13(14(8)21)19-15(22)9-4-5-10(20)12(18-9)16(23)24/h2-6,20-21H,1H3,(H,19,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.945 kcal/mol

Physical Properties
Molecular Weight: 372.289 g/mol	logS: -3.15663	SlogP: 1.0696	Reactive groups: 0

Topological Properties
Globularity: 0.04078	Sterimol/B1: 2.98426	Sterimol/B2: 3.90614	Sterimol/B3: 4.03606
Sterimol/B4: 4.92972	Sterimol/L: 19.1423

Surface and Volume Properties
Accessible surface: 577.397	Positive charged surface: 345.289	Negative charged surface: 232.107	Volume: 303
Hydrophobic surface: 287.94	Hydrophilic surface: 289.457

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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

MMs03494459
PUBCHEM-ZINC06018911