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MMsINC code: MMs00664144

Type: Ionized
Formula: C₁₇H₁₅N₂O₇-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1OC

InChI:

InChI=1/C17H16N2O7/c1-25-14-8-12(17(21)22)13(9-15(14)26-2)18-16(20)7-10-3-5-11(6-4-10)19(23)24/h3-6,8-9H,7H2,1-2H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5886 kcal/mol

Physical Properties
Molecular Weight: 359.314 g/mol	logS: -4.53718	SlogP: 1.15667	Reactive groups: 0

Topological Properties
Globularity: 0.0793405	Sterimol/B1: 3.65471	Sterimol/B2: 5.13682	Sterimol/B3: 5.15198
Sterimol/B4: 6.46076	Sterimol/L: 17.9208

Surface and Volume Properties
Accessible surface: 597.618	Positive charged surface: 346.652	Negative charged surface: 250.966	Volume: 312
Hydrophobic surface: 398.235	Hydrophilic surface: 199.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs00664143
CHEMBRIDGE-ZINC01119611