MMsINC Database Search


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MMsINC code: MMs02335304

Type: Ionized
Formula: C₁₁H₁₁N₂O₅-

SMILES:

O=C([O-])c1cc(NC(=O)CCC)cc([N+](=O)[O-])c1

InChI:

InChI=1/C11H12N2O5/c1-2-3-10(14)12-8-4-7(11(15)16)5-9(6-8)13(17)18/h4-6H,2-3H2,1H3,(H,12,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8731 kcal/mol

Physical Properties
Molecular Weight: 251.218 g/mol	logS: -3.3314	SlogP: 0.6969	Reactive groups: 0

Topological Properties
Globularity: 0.0128175	Sterimol/B1: 2.37415	Sterimol/B2: 2.37476	Sterimol/B3: 4.99106
Sterimol/B4: 5.67346	Sterimol/L: 14.8234

Surface and Volume Properties
Accessible surface: 461.035	Positive charged surface: 220.239	Negative charged surface: 240.796	Volume: 217.25
Hydrophobic surface: 223.569	Hydrophilic surface: 237.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02335303
NCID-ZINC01706885