MMsINC Database Search


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MMsINC code: MMs00345351

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

O(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C)CC

InChI:

InChI=1/C11H12N2O5/c1-3-18-11(15)10(14)12-9-5-4-8(13(16)17)6-7(9)2/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)=82.3502 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -3.27305	SlogP: 1.40482	Reactive groups: 0

Topological Properties
Globularity: 0.0159715	Sterimol/B1: 2.54349	Sterimol/B2: 2.94829	Sterimol/B3: 3.61644
Sterimol/B4: 5.27612	Sterimol/L: 16.3473

Surface and Volume Properties
Accessible surface: 472.458	Positive charged surface: 249.737	Negative charged surface: 222.721	Volume: 220.875
Hydrophobic surface: 281.333	Hydrophilic surface: 191.125

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.