MMsINC Database Search


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MMsINC code: MMs00067364

Type: Ionized
Formula: C₁₃H₈NO₅-

SMILES:

O(c1ccccc1[N+](=O)[O-])c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H9NO5/c15-13(16)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)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)=68.7589 kcal/mol

Physical Properties
Molecular Weight: 258.209 g/mol	logS: -4.18767	SlogP: 1.7506	Reactive groups: 0

Topological Properties
Globularity: 0.142769	Sterimol/B1: 3.3351	Sterimol/B2: 3.94127	Sterimol/B3: 4.40935
Sterimol/B4: 5.82772	Sterimol/L: 13.6434

Surface and Volume Properties
Accessible surface: 442.092	Positive charged surface: 177.538	Negative charged surface: 264.555	Volume: 223.25
Hydrophobic surface: 280.108	Hydrophilic surface: 161.984

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:

MMs00067363
ASINEX-ZINC00062604