MMsINC Database Search


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MMsINC code: MMs02311803

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

OC(=O)c1c(C)c([N+](=O)[O-])ccc1C

InChI:

InChI=1/C9H9NO4/c1-5-3-4-7(10(13)14)6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9021 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.7789	SlogP: 1.90984	Reactive groups: 0

Topological Properties
Globularity: 0.0681769	Sterimol/B1: 2.75502	Sterimol/B2: 2.9783	Sterimol/B3: 3.43595
Sterimol/B4: 5.33211	Sterimol/L: 10.2139

Surface and Volume Properties
Accessible surface: 364.212	Positive charged surface: 168.13	Negative charged surface: 196.082	Volume: 169.5
Hydrophobic surface: 212.414	Hydrophilic surface: 151.798

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

MMs02311804
NCID-ZINC01676668