MMsINC Database Search


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MMsINC code: MMs00697448

Type: Neutral
Formula: C₁₀H₁₂N₂O₅

SMILES:

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

InChI:

InChI=1/C10H12N2O5/c1-17-9-3-2-6(4-7(11)10(13)14)5-8(9)12(15)16/h2-3,5,7H,4,11H2,1H3,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7279 kcal/mol

Physical Properties
Molecular Weight: 240.215 g/mol	logS: -1.94772	SlogP: 0.55777	Reactive groups: 0

Topological Properties
Globularity: 0.058769	Sterimol/B1: 2.61325	Sterimol/B2: 2.93402	Sterimol/B3: 3.34797
Sterimol/B4: 6.45621	Sterimol/L: 13.7306

Surface and Volume Properties
Accessible surface: 440.678	Positive charged surface: 266.59	Negative charged surface: 174.088	Volume: 207.125
Hydrophobic surface: 220.582	Hydrophilic surface: 220.096

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.