MMsINC Database Search


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MMsINC code: MMs00499755

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

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

InChI:

InChI=1/C11H12N2O5/c1-7(14)12-10(6-11(15)16)8-2-4-9(5-3-8)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3524 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -2.20636	SlogP: 1.3422	Reactive groups: 0

Topological Properties
Globularity: 0.149512	Sterimol/B1: 2.2508	Sterimol/B2: 3.42388	Sterimol/B3: 3.61893
Sterimol/B4: 7.7417	Sterimol/L: 13.1133

Surface and Volume Properties
Accessible surface: 455.016	Positive charged surface: 228.41	Negative charged surface: 226.606	Volume: 218.125
Hydrophobic surface: 242.33	Hydrophilic surface: 212.686

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00499756
CHEMBLOCK-ZINC00112630