MMsINC Database Search


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MMsINC code: MMs02348299

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O=C([O-])CCCc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C10H11NO4/c12-10(13)7-3-5-8-4-1-2-6-9(8)11(14)15/h1-2,4,6H,3,5,7H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6065 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -2.55012	SlogP: 0.66737	Reactive groups: 0

Topological Properties
Globularity: 0.108063	Sterimol/B1: 2.47409	Sterimol/B2: 3.25364	Sterimol/B3: 3.7708
Sterimol/B4: 6.28276	Sterimol/L: 13.0836

Surface and Volume Properties
Accessible surface: 404.726	Positive charged surface: 182.15	Negative charged surface: 222.575	Volume: 186.5
Hydrophobic surface: 232.208	Hydrophilic surface: 172.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02348298
NCID-ZINC01724285