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MMsINC code: MMs02755919

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O(Cc1cc(ccc1)C(O)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H11NO5/c16-14(17)11-5-3-4-10(8-11)9-20-13-7-2-1-6-12(13)15(18)19/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8312 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -3.96279	SlogP: 3.1384	Reactive groups: 0

Topological Properties
Globularity: 0.117415	Sterimol/B1: 3.39591	Sterimol/B2: 3.65788	Sterimol/B3: 4.72156
Sterimol/B4: 5.13159	Sterimol/L: 15.0199

Surface and Volume Properties
Accessible surface: 491.85	Positive charged surface: 241.474	Negative charged surface: 250.376	Volume: 239.875
Hydrophobic surface: 315.305	Hydrophilic surface: 176.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02755920
PUBCHEM-ZINC01009075