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MMsINC code: MMs02261385

Type: Ionized
Formula: C₁₄H₈NO₅-

SMILES:

O=C(c1c(cccc1[N+](=O)[O-])C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H9NO5/c16-13(9-5-2-1-3-6-9)12-10(14(17)18)7-4-8-11(12)15(19)20/h1-8H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3197 kcal/mol

Physical Properties
Molecular Weight: 270.22 g/mol	logS: -4.47777	SlogP: 1.1893	Reactive groups: 0

Topological Properties
Globularity: 0.172874	Sterimol/B1: 3.24658	Sterimol/B2: 4.9345	Sterimol/B3: 5.04816
Sterimol/B4: 5.3341	Sterimol/L: 12.561

Surface and Volume Properties
Accessible surface: 441.827	Positive charged surface: 174.729	Negative charged surface: 267.098	Volume: 230
Hydrophobic surface: 276.663	Hydrophilic surface: 165.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02261384
NCID-ZINC01610543