MMsINC Database Search


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MMsINC code: MMs01354276

Type: Neutral
Formula: C₁₆H₁₂N₂O₅

SMILES:

o1cccc1-c1nn(c(c1)C(OC)=O)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H12N2O5/c1-22-16(21)13-9-12(14-3-2-8-23-14)17-18(13)11-6-4-10(5-7-11)15(19)20/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7464 kcal/mol

Physical Properties
Molecular Weight: 312.281 g/mol	logS: -4.00547	SlogP: 2.6171	Reactive groups: 0

Topological Properties
Globularity: 0.0307589	Sterimol/B1: 2.10477	Sterimol/B2: 2.37265	Sterimol/B3: 3.4856
Sterimol/B4: 8.23906	Sterimol/L: 16.2029

Surface and Volume Properties
Accessible surface: 536.965	Positive charged surface: 298.267	Negative charged surface: 238.698	Volume: 275.625
Hydrophobic surface: 371.174	Hydrophilic surface: 165.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01354277
ENAMINE-ZINC03292990