MMsINC Database Search


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MMsINC code: MMs02217225

Type: Neutral
Formula: C₈H₇NO₄

SMILES:

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

InChI:

InChI=1/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9816 kcal/mol

Physical Properties
Molecular Weight: 181.147 g/mol	logS: -2.52863	SlogP: 1.5201	Reactive groups: 0

Topological Properties
Globularity: 0.0475034	Sterimol/B1: 2.59175	Sterimol/B2: 3.12325	Sterimol/B3: 3.59932
Sterimol/B4: 5.38978	Sterimol/L: 10.9214

Surface and Volume Properties
Accessible surface: 349.042	Positive charged surface: 160.467	Negative charged surface: 188.575	Volume: 155.5
Hydrophobic surface: 244.519	Hydrophilic surface: 104.523

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.