MMsINC Database Search


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MMsINC code: MMs02219991

Type: Ionized
Formula: C₁₃H₈NO₄-

SMILES:

O=C([O-])c1ccccc1-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H9NO4/c15-13(16)12-4-2-1-3-11(12)9-5-7-10(8-6-9)14(17)18/h1-8H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9977 kcal/mol

Physical Properties
Molecular Weight: 242.21 g/mol	logS: -4.83134	SlogP: 1.6253	Reactive groups: 0

Topological Properties
Globularity: 0.0888347	Sterimol/B1: 2.40932	Sterimol/B2: 2.56832	Sterimol/B3: 4.10493
Sterimol/B4: 6.5502	Sterimol/L: 13.5589

Surface and Volume Properties
Accessible surface: 435.402	Positive charged surface: 169.178	Negative charged surface: 264.265	Volume: 214.875
Hydrophobic surface: 277.186	Hydrophilic surface: 158.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02219990
NCID-ZINC01556569