MMsINC Database Search


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MMsINC code: MMs00024790

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.375 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -3.0935	SlogP: 1.7299	Reactive groups: 0

Topological Properties
Globularity: 0.014	Sterimol/B1: 2.42075	Sterimol/B2: 2.52543	Sterimol/B3: 2.53138
Sterimol/B4: 6.85972	Sterimol/L: 15.143

Surface and Volume Properties
Accessible surface: 471.077	Positive charged surface: 257.286	Negative charged surface: 213.791	Volume: 221.375
Hydrophobic surface: 295.703	Hydrophilic surface: 175.374

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.