MMsINC Database Search


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MMsINC code: MMs02406969

Type: Ionized
Formula: C₁₀H₈NO₄-

SMILES:

O=C([O-])\C(=C/c1ccc([N+](=O)[O-])cc1)\C

InChI:

InChI=1/C10H9NO4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3,(H,12,13)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3185 kcal/mol

Physical Properties
Molecular Weight: 206.177 g/mol	logS: -2.92773	SlogP: 0.748	Reactive groups: 0

Topological Properties
Globularity: 0.126052	Sterimol/B1: 2.28704	Sterimol/B2: 2.8287	Sterimol/B3: 4.45286
Sterimol/B4: 4.57704	Sterimol/L: 13.0077

Surface and Volume Properties
Accessible surface: 392.139	Positive charged surface: 168.845	Negative charged surface: 223.294	Volume: 180.875
Hydrophobic surface: 220.425	Hydrophilic surface: 171.714

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

search links for this molecule:

Parent related molecule:

MMs02406968
NCID-ZINC04798049