MMsINC Database Search


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MMsINC code: MMs03115978

Type: Ionized
Formula: C₁₇H₁₁N₂O₄-

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H12N2O4/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)18-17(23)19(15)13-4-2-1-3-5-13/h1-10H,(H,18,23)(H,21,22)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7596 kcal/mol

Physical Properties
Molecular Weight: 307.285 g/mol	logS: -4.42747	SlogP: 1.1474	Reactive groups: 0

Topological Properties
Globularity: 0.0373181	Sterimol/B1: 2.97609	Sterimol/B2: 3.03175	Sterimol/B3: 3.60665
Sterimol/B4: 6.83397	Sterimol/L: 16.5916

Surface and Volume Properties
Accessible surface: 522.184	Positive charged surface: 259.663	Negative charged surface: 262.522	Volume: 277.125
Hydrophobic surface: 338.702	Hydrophilic surface: 183.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03115975
PUBCHEM-ZINC04351204