MMsINC Database Search


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MMsINC code: MMs02616414

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

OC(=O)CC(N)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H12N2O4/c11-8(6-10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-4,8H,5-6,11H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.587 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.77926	SlogP: 0.93927	Reactive groups: 0

Topological Properties
Globularity: 0.0867138	Sterimol/B1: 2.48266	Sterimol/B2: 2.7721	Sterimol/B3: 4.16361
Sterimol/B4: 4.80978	Sterimol/L: 14.3379

Surface and Volume Properties
Accessible surface: 422.139	Positive charged surface: 221.774	Negative charged surface: 200.365	Volume: 199.375
Hydrophobic surface: 208.952	Hydrophilic surface: 213.187

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: no related molecules available.