MMsINC Database Search


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MMsINC code: MMs01732903

Type: Neutral
Formula: C₁₀H₁₂N₂O₅

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(N)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6568 kcal/mol

Physical Properties
Molecular Weight: 240.215 g/mol	logS: -1.94772	SlogP: 0.34317	Reactive groups: 0

Topological Properties
Globularity: 0.0477938	Sterimol/B1: 2.78625	Sterimol/B2: 3.35843	Sterimol/B3: 3.76289
Sterimol/B4: 5.05668	Sterimol/L: 14.0025

Surface and Volume Properties
Accessible surface: 449.665	Positive charged surface: 273.295	Negative charged surface: 176.37	Volume: 207.5
Hydrophobic surface: 245.939	Hydrophilic surface: 203.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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.