MMsINC Database Search


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MMsINC code: MMs00550197

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

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

InChI:

InChI=1/C13H15NO5/c1-9(15)12(13(16)19-2)11(8-14(17)18)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.542 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.55854	SlogP: 1.4251	Reactive groups: 1

Topological Properties
Globularity: 0.166586	Sterimol/B1: 2.35544	Sterimol/B2: 3.53169	Sterimol/B3: 4.09587
Sterimol/B4: 8.28241	Sterimol/L: 13.3932

Surface and Volume Properties
Accessible surface: 464.439	Positive charged surface: 261.566	Negative charged surface: 202.873	Volume: 240.625
Hydrophobic surface: 329.93	Hydrophilic surface: 134.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.