MMsINC Database Search


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MMsINC code: MMs02993426

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

O(C(=O)C(C(C[N+](=O)[O-])c1ccccc1)C(OC)=O)C

InChI:

InChI=1/C13H15NO6/c1-19-12(15)11(13(16)20-2)10(8-14(17)18)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.583 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -2.628	SlogP: 1.0091	Reactive groups: 1

Topological Properties
Globularity: 0.169466	Sterimol/B1: 3.37887	Sterimol/B2: 3.96852	Sterimol/B3: 4.57689
Sterimol/B4: 6.82871	Sterimol/L: 13.1329

Surface and Volume Properties
Accessible surface: 484.274	Positive charged surface: 314.677	Negative charged surface: 169.597	Volume: 250.125
Hydrophobic surface: 379.551	Hydrophilic surface: 104.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.