MMsINC Database Search


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MMsINC code: MMs02178179

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

OC(=O)\C(=C/c1ccccc1)\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H11NO4/c17-15(18)13(10-11-6-2-1-3-7-11)12-8-4-5-9-14(12)16(19)20/h1-10H,(H,17,18)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.992 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.42782	SlogP: 3.22	Reactive groups: 0

Topological Properties
Globularity: 0.144568	Sterimol/B1: 3.23421	Sterimol/B2: 3.84662	Sterimol/B3: 4.91025
Sterimol/B4: 5.03052	Sterimol/L: 14.2913

Surface and Volume Properties
Accessible surface: 471.686	Positive charged surface: 236.482	Negative charged surface: 235.203	Volume: 242.5
Hydrophobic surface: 346.969	Hydrophilic surface: 124.717

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

MMs02178180
MDPI-ZINC03844895