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MMsINC code: MMs02313731

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C(C(OCC)=O)c1cc([N+](=O)[O-])ccc1)C(=O)c1ccccc1

InChI:

InChI=1/C17H15NO6/c1-2-23-17(20)15(13-9-6-10-14(11-13)18(21)22)24-16(19)12-7-4-3-5-8-12/h3-11,15H,2H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9586 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -5.06012	SlogP: 3.1515	Reactive groups: 0

Topological Properties
Globularity: 0.115749	Sterimol/B1: 2.38005	Sterimol/B2: 3.57487	Sterimol/B3: 4.69952
Sterimol/B4: 9.18516	Sterimol/L: 15.2613

Surface and Volume Properties
Accessible surface: 584.277	Positive charged surface: 293.303	Negative charged surface: 290.974	Volume: 298.25
Hydrophobic surface: 423.18	Hydrophilic surface: 161.097

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.