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MMsINC code: MMs00497560

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(O)=O

InChI:

InChI=1/C17H16N2O6/c1-25-14-7-5-11(6-8-14)15(10-16(20)21)18-17(22)12-3-2-4-13(9-12)19(23)24/h2-9,15H,10H2,1H3,(H,18,22)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3053 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.01728	SlogP: 2.6447	Reactive groups: 0

Topological Properties
Globularity: 0.0622615	Sterimol/B1: 2.18775	Sterimol/B2: 3.54673	Sterimol/B3: 3.6417
Sterimol/B4: 8.83847	Sterimol/L: 17.3635

Surface and Volume Properties
Accessible surface: 576.077	Positive charged surface: 308.012	Negative charged surface: 268.064	Volume: 305.125
Hydrophobic surface: 369.877	Hydrophilic surface: 206.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00497561
CHEMBLOCK-ZINC00099593