MMsINC Database Search


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MMsINC code: MMs00601330

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C19H13NO4/c21-19(17-8-4-5-9-18(17)20(22)23)24-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.83 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -6.71555	SlogP: 4.481	Reactive groups: 0

Topological Properties
Globularity: 0.0076236	Sterimol/B1: 2.82334	Sterimol/B2: 2.91703	Sterimol/B3: 4.45211
Sterimol/B4: 4.75586	Sterimol/L: 18.393

Surface and Volume Properties
Accessible surface: 552.483	Positive charged surface: 238.683	Negative charged surface: 302.728	Volume: 293.75
Hydrophobic surface: 461.554	Hydrophilic surface: 90.929

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.