MMsINC Database Search


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MMsINC code: MMs00108410

Type: Neutral
Formula: C₁₁H₁₂N₂O₆

SMILES:

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

InChI:

InChI=1/C11H12N2O6/c1-18-9-4-3-7(5-8(9)13(16)17)11(15)12-6-10(14)19-2/h3-5H,6H2,1-2H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.824 kcal/mol

Physical Properties
Molecular Weight: 268.225 g/mol	logS: -2.77979	SlogP: 0.5062	Reactive groups: 1

Topological Properties
Globularity: 0.00997648	Sterimol/B1: 1.969	Sterimol/B2: 2.37583	Sterimol/B3: 2.37787
Sterimol/B4: 7.23307	Sterimol/L: 16.0164

Surface and Volume Properties
Accessible surface: 484.675	Positive charged surface: 305.544	Negative charged surface: 179.131	Volume: 228.5
Hydrophobic surface: 308.882	Hydrophilic surface: 175.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.