MMsINC Database Search


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MMsINC code: MMs02435471

Type: Neutral
Formula: C₈H₇NO₃

SMILES:

Oc1ccccc1\C=C/[N+](=O)[O-]

InChI:

InChI=1/C8H7NO3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3125 kcal/mol

Physical Properties
Molecular Weight: 165.148 g/mol	logS: -2.02977	SlogP: 1.6396	Reactive groups: 1

Topological Properties
Globularity: 0.101808	Sterimol/B1: 2.28118	Sterimol/B2: 2.52174	Sterimol/B3: 3.47271
Sterimol/B4: 5.8953	Sterimol/L: 10.0449

Surface and Volume Properties
Accessible surface: 330.119	Positive charged surface: 177.27	Negative charged surface: 152.849	Volume: 146.125
Hydrophobic surface: 217.303	Hydrophilic surface: 112.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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.