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MMsINC code: MMs02885820

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H16N2O6/c20-16(21)15(10-12-4-2-1-3-5-12)18-17(22)25-11-13-6-8-14(9-7-13)19(23)24/h1-9,15H,10-11H2,(H,18,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4188 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.22327	SlogP: 2.78327	Reactive groups: 0

Topological Properties
Globularity: 0.0623026	Sterimol/B1: 2.53476	Sterimol/B2: 3.49473	Sterimol/B3: 3.57778
Sterimol/B4: 9.2751	Sterimol/L: 16.1454

Surface and Volume Properties
Accessible surface: 604.086	Positive charged surface: 298.818	Negative charged surface: 305.268	Volume: 306.375
Hydrophobic surface: 387.757	Hydrophilic surface: 216.329

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

MMs02885821
PUBCHEM-ZINC02379262