MMsINC Database Search


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MMsINC code: MMs00614995

Type: Neutral
Formula: C₁₀H₁₀N₂O₅

SMILES:

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

InChI:

InChI=1/C10H10N2O5/c1-17-9(13)6-11-10(14)7-2-4-8(5-3-7)12(15)16/h2-5H,6H2,1H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7505 kcal/mol

Physical Properties
Molecular Weight: 238.199 g/mol	logS: -2.72941	SlogP: 0.4976	Reactive groups: 1

Topological Properties
Globularity: 0.0082837	Sterimol/B1: 2.37505	Sterimol/B2: 2.37611	Sterimol/B3: 3.31873
Sterimol/B4: 5.0124	Sterimol/L: 16.2439

Surface and Volume Properties
Accessible surface: 440.904	Positive charged surface: 243.443	Negative charged surface: 197.461	Volume: 205.875
Hydrophobic surface: 265.939	Hydrophilic surface: 174.965

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.