MMsINC Database Search


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MMsINC code: MMs01742730

Type: Neutral
Formula: C₁₀H₁₀N₂O₅

SMILES:

O1C(CNC1=O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H10N2O5/c13-10-11-5-9(17-10)6-16-8-3-1-7(2-4-8)12(14)15/h1-4,9H,5-6H2,(H,11,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5516 kcal/mol

Physical Properties
Molecular Weight: 238.199 g/mol	logS: -2.62372	SlogP: 1.082	Reactive groups: 0

Topological Properties
Globularity: 0.0485592	Sterimol/B1: 2.87644	Sterimol/B2: 2.94081	Sterimol/B3: 3.92095
Sterimol/B4: 4.80915	Sterimol/L: 14.4324

Surface and Volume Properties
Accessible surface: 434.857	Positive charged surface: 232.329	Negative charged surface: 202.529	Volume: 198.5
Hydrophobic surface: 237.626	Hydrophilic surface: 197.231

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.