MMsINC Database Search


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MMsINC code: MMs00584223

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C14H11NO4/c1-10-6-8-11(9-7-10)19-14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8312 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -4.76309	SlogP: 3.12242	Reactive groups: 0

Topological Properties
Globularity: 0.0144658	Sterimol/B1: 2.76923	Sterimol/B2: 2.92997	Sterimol/B3: 4.29732
Sterimol/B4: 4.79721	Sterimol/L: 15.0952

Surface and Volume Properties
Accessible surface: 467.651	Positive charged surface: 226.326	Negative charged surface: 241.325	Volume: 231.625
Hydrophobic surface: 376.286	Hydrophilic surface: 91.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.