MMsINC Database Search


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MMsINC code: MMs02302951

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

O(C(=O)C(CCc1ccc([N+](=O)[O-])cc1)C(OC)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4968 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -3.29818	SlogP: 1.48957	Reactive groups: 0

Topological Properties
Globularity: 0.0683842	Sterimol/B1: 2.19098	Sterimol/B2: 3.35871	Sterimol/B3: 3.51978
Sterimol/B4: 7.64606	Sterimol/L: 15.836

Surface and Volume Properties
Accessible surface: 514.89	Positive charged surface: 326.93	Negative charged surface: 187.959	Volume: 251.875
Hydrophobic surface: 377.339	Hydrophilic surface: 137.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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.