MMsINC Database Search


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MMsINC code: MMs01885966

Type: Ionized
Formula: C₁₀H₈NO₄-

SMILES:

O=C([O-])c1cc(C2CC2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C10H9NO4/c12-10(13)7-3-4-9(11(14)15)8(5-7)6-1-2-6/h3-6H,1-2H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5423 kcal/mol

Physical Properties
Molecular Weight: 206.177 g/mol	logS: -3.49383	SlogP: 0.8357	Reactive groups: 0

Topological Properties
Globularity: 0.0757806	Sterimol/B1: 2.82965	Sterimol/B2: 3.2174	Sterimol/B3: 4.00219
Sterimol/B4: 5.404	Sterimol/L: 11.4833

Surface and Volume Properties
Accessible surface: 384.957	Positive charged surface: 161.245	Negative charged surface: 223.712	Volume: 181.125
Hydrophobic surface: 190.532	Hydrophilic surface: 194.425

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:

MMs01885965
IBS-ZINC04424178