MMsINC Database Search


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MMsINC code: MMs00774301

Type: Neutral
Formula: C₁₄H₁₀N₂O₅

SMILES:

OC(=O)c1ncccc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H10N2O5/c17-12(10-2-1-7-15-11(10)14(20)21)16-9-5-3-8(4-6-9)13(18)19/h1-7H,(H,16,17)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7817 kcal/mol

Physical Properties
Molecular Weight: 286.243 g/mol	logS: -2.18845	SlogP: 1.7303	Reactive groups: 0

Topological Properties
Globularity: 0.0221363	Sterimol/B1: 2.47613	Sterimol/B2: 2.48744	Sterimol/B3: 3.70941
Sterimol/B4: 7.09403	Sterimol/L: 16.1794

Surface and Volume Properties
Accessible surface: 490.901	Positive charged surface: 275.305	Negative charged surface: 215.596	Volume: 242.875
Hydrophobic surface: 257.996	Hydrophilic surface: 232.905

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00774302
CHEMBRIDGE-ZINC04649243