MMsINC Database Search


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MMsINC code: MMs01446372

Type: Neutral
Formula: C₁₀H₁₀N₂O₅

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C)CC(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.416 kcal/mol

Physical Properties
Molecular Weight: 238.199 g/mol	logS: -2.99587	SlogP: 0.54532	Reactive groups: 0

Topological Properties
Globularity: 0.0115372	Sterimol/B1: 1.969	Sterimol/B2: 2.268	Sterimol/B3: 2.50467
Sterimol/B4: 6.84244	Sterimol/L: 14.7006

Surface and Volume Properties
Accessible surface: 423.837	Positive charged surface: 228.834	Negative charged surface: 195.003	Volume: 200.625
Hydrophobic surface: 212.851	Hydrophilic surface: 210.986

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.