MMsINC Database Search


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MMsINC code: MMs01352338

Type: Ionized
Formula: C₁₀H₉N₂O₆-

SMILES:

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

InChI:

InChI=1/C10H10N2O6/c1-18-8-3-2-6(4-7(8)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1499 kcal/mol

Physical Properties
Molecular Weight: 253.19 g/mol	logS: -2.62791	SlogP: -0.9169	Reactive groups: 0

Topological Properties
Globularity: 0.0265407	Sterimol/B1: 2.26164	Sterimol/B2: 2.64653	Sterimol/B3: 3.11053
Sterimol/B4: 6.36137	Sterimol/L: 14.7654

Surface and Volume Properties
Accessible surface: 451.11	Positive charged surface: 230.279	Negative charged surface: 220.832	Volume: 207.75
Hydrophobic surface: 227.85	Hydrophilic surface: 223.26

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:

MMs01352337
ENAMINE-ZINC03289335