MMsINC Database Search


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MMsINC code: MMs01446334

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C)C(C(=O)N)C

InChI:

InChI=1/C11H12N2O5/c1-6-8(4-3-5-9(6)13(16)17)11(15)18-7(2)10(12)14/h3-5,7H,1-2H3,(H2,12,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4358 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -3.32308	SlogP: 0.93382	Reactive groups: 0

Topological Properties
Globularity: 0.0598402	Sterimol/B1: 1.969	Sterimol/B2: 2.71149	Sterimol/B3: 3.6553
Sterimol/B4: 6.79917	Sterimol/L: 14.4355

Surface and Volume Properties
Accessible surface: 449.63	Positive charged surface: 236.76	Negative charged surface: 212.87	Volume: 218.75
Hydrophobic surface: 233.98	Hydrophilic surface: 215.65

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

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.