MMsINC Database Search


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MMsINC code: MMs00084215

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

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

InChI:

InChI=1/C11H13NO4/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12(15)16/h4-6H,1-3H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9635 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -4.11109	SlogP: 1.2558	Reactive groups: 0

Topological Properties
Globularity: 0.137082	Sterimol/B1: 2.31873	Sterimol/B2: 2.84842	Sterimol/B3: 4.10793
Sterimol/B4: 6.3479	Sterimol/L: 11.5853

Surface and Volume Properties
Accessible surface: 403.055	Positive charged surface: 185.245	Negative charged surface: 217.81	Volume: 204.75
Hydrophobic surface: 206.309	Hydrophilic surface: 196.746

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:

MMs00084214
ASINEX-ZINC00173340