MMsINC Database Search


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MMsINC code: MMs00071728

Type: Neutral
Formula: C₁₃H₉NO₆

SMILES:

OC(=O)c1c2c(nc(C(O)=O)c1CC(O)=O)cccc2

InChI:

InChI=1/C13H9NO6/c15-9(16)5-7-10(12(17)18)6-3-1-2-4-8(6)14-11(7)13(19)20/h1-4H,5H2,(H,15,16)(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3895 kcal/mol

Physical Properties
Molecular Weight: 275.216 g/mol	logS: -2.09601	SlogP: 1.25827	Reactive groups: 0

Topological Properties
Globularity: 0.0817819	Sterimol/B1: 3.29735	Sterimol/B2: 3.46616	Sterimol/B3: 4.73543
Sterimol/B4: 6.00511	Sterimol/L: 12.4494

Surface and Volume Properties
Accessible surface: 447.611	Positive charged surface: 237.423	Negative charged surface: 204.852	Volume: 223.25
Hydrophobic surface: 185.247	Hydrophilic surface: 262.364

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs00071729
ASINEX-ZINC00083613