MMsINC Database Search


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MMsINC code: MMs01528139

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1N(CC)CC

InChI:

InChI=1/C11H14N2O4/c1-3-12(4-2)10-6-5-8(13(16)17)7-9(10)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.411 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.72634	SlogP: 2.1392	Reactive groups: 0

Topological Properties
Globularity: 0.248291	Sterimol/B1: 2.31222	Sterimol/B2: 3.73249	Sterimol/B3: 5.85709
Sterimol/B4: 6.00366	Sterimol/L: 12.2569

Surface and Volume Properties
Accessible surface: 434.55	Positive charged surface: 246.778	Negative charged surface: 187.772	Volume: 217.875
Hydrophobic surface: 224.99	Hydrophilic surface: 209.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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.