MMsINC Database Search


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MMsINC code: MMs02457474

Type: Neutral
Formula: C₁₆H₁₀N₂O₆

SMILES:

O=C1C=C(Nc2c1ccc1c2cccc1NC(=O)C(O)=O)C(O)=O

InChI:

InChI=1/C16H10N2O6/c19-12-6-11(15(21)22)17-13-8-2-1-3-10(18-14(20)16(23)24)7(8)4-5-9(12)13/h1-6H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.581 kcal/mol

Physical Properties
Molecular Weight: 326.264 g/mol	logS: -4.27811	SlogP: 1.4396	Reactive groups: 1

Topological Properties
Globularity: 0.00387928	Sterimol/B1: 2.13023	Sterimol/B2: 2.56274	Sterimol/B3: 2.65952
Sterimol/B4: 7.65173	Sterimol/L: 17.4441

Surface and Volume Properties
Accessible surface: 511.353	Positive charged surface: 250.041	Negative charged surface: 250.241	Volume: 268.125
Hydrophobic surface: 221.007	Hydrophilic surface: 290.346

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

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Ions/Tautomers related molecules

MMs02457475
NCID-ZINC05385807