MMsINC Database Search


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MMsINC code: MMs00540143

Type: Ionized
Formula: C₁₆H₉N₂O₆-

SMILES:

o1cccc1\C=C/1\C(=O)N(c2ccc(cc2)C(=O)[O-])C(=O)NC\1=O

InChI:

InChI=1/C16H10N2O6/c19-13-12(8-11-2-1-7-24-11)14(20)18(16(23)17-13)10-5-3-9(4-6-10)15(21)22/h1-8H,(H,21,22)(H,17,19,23)/p-1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7013 kcal/mol

Physical Properties
Molecular Weight: 325.256 g/mol	logS: -4.51039	SlogP: 0.3095	Reactive groups: 0

Topological Properties
Globularity: 0.0221227	Sterimol/B1: 2.73229	Sterimol/B2: 2.91201	Sterimol/B3: 3.04798
Sterimol/B4: 5.48109	Sterimol/L: 17.6655

Surface and Volume Properties
Accessible surface: 518.786	Positive charged surface: 236.406	Negative charged surface: 282.381	Volume: 274
Hydrophobic surface: 292.401	Hydrophilic surface: 226.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00540142
CHEMBLOCK-ZINC03671422