MMsINC Database Search


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MMsINC code: MMs01602722

Type: Neutral
Formula: C₁₃H₇NO₄

SMILES:

O1c2c(cc([N+](=O)[O-])cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C13H7NO4/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5831 kcal/mol

Physical Properties
Molecular Weight: 241.202 g/mol	logS: -4.79687	SlogP: 2.9315	Reactive groups: 0

Topological Properties
Globularity: 0.00449301	Sterimol/B1: 2.097	Sterimol/B2: 2.50017	Sterimol/B3: 3.53
Sterimol/B4: 5.06209	Sterimol/L: 13.836

Surface and Volume Properties
Accessible surface: 415.723	Positive charged surface: 179.855	Negative charged surface: 235.867	Volume: 205.875
Hydrophobic surface: 297.843	Hydrophilic surface: 117.88

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.