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MMsINC code: MMs00825897

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(CC(=O)NC(C(O)c1ccccc1)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16N2O7/c20-14(10-26-13-8-6-12(7-9-13)19(24)25)18-15(17(22)23)16(21)11-4-2-1-3-5-11/h1-9,15-16,21H,10H2,(H,18,20)(H,22,23)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.014 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -3.95926	SlogP: 1.3721	Reactive groups: 0

Topological Properties
Globularity: 0.0487192	Sterimol/B1: 3.2581	Sterimol/B2: 3.45517	Sterimol/B3: 3.84357
Sterimol/B4: 4.50259	Sterimol/L: 20.2181

Surface and Volume Properties
Accessible surface: 599.155	Positive charged surface: 297.167	Negative charged surface: 301.988	Volume: 309.75
Hydrophobic surface: 367.986	Hydrophilic surface: 231.169

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00825898
CHEMBRIDGE-ZINC05009997