MMsINC Database Search


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MMsINC code: MMs00296419

Type: Neutral
Formula: C₁₃H₉NO₄

SMILES:

OC(=O)c1cncc(C(O)=O)c1-c1ccccc1

InChI:

InChI=1/C13H9NO4/c15-12(16)9-6-14-7-10(13(17)18)11(9)8-4-2-1-3-5-8/h1-7H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8494 kcal/mol

Physical Properties
Molecular Weight: 243.218 g/mol	logS: -2.49192	SlogP: 2.145	Reactive groups: 0

Topological Properties
Globularity: 0.132297	Sterimol/B1: 3.32997	Sterimol/B2: 3.33221	Sterimol/B3: 5.76238
Sterimol/B4: 5.7643	Sterimol/L: 11.4383

Surface and Volume Properties
Accessible surface: 418.611	Positive charged surface: 278.443	Negative charged surface: 138.795	Volume: 214.375
Hydrophobic surface: 250.384	Hydrophilic surface: 168.227

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

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Ions/Tautomers related molecules

MMs00296420
ASINEX-ZINC04015429