MMsINC Database Search


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MMsINC code: MMs00584218

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.449 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -4.44964	SlogP: 3.12242	Reactive groups: 0

Topological Properties
Globularity: 0.119482	Sterimol/B1: 2.24331	Sterimol/B2: 3.77204	Sterimol/B3: 5.06216
Sterimol/B4: 6.10297	Sterimol/L: 15.1481

Surface and Volume Properties
Accessible surface: 469.833	Positive charged surface: 217.183	Negative charged surface: 252.65	Volume: 234.625
Hydrophobic surface: 363.353	Hydrophilic surface: 106.48

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.