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MMsINC code: MMs02838874

Type: Ionized
Formula: C₁₇H₁₁N₂O₇-

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(N1C(=O)c2c(cccc2)C1=O)C(=O)[O-]

InChI:

InChI=1/C17H12N2O7/c20-14-6-5-9(7-12(14)19(25)26)8-13(17(23)24)18-15(21)10-3-1-2-4-11(10)16(18)22/h1-7,13,20H,8H2,(H,23,24)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6423 kcal/mol

Physical Properties
Molecular Weight: 355.282 g/mol	logS: -4.44867	SlogP: 0.25757	Reactive groups: 0

Topological Properties
Globularity: 0.191412	Sterimol/B1: 2.67057	Sterimol/B2: 3.29863	Sterimol/B3: 4.66353
Sterimol/B4: 8.55056	Sterimol/L: 13.6548

Surface and Volume Properties
Accessible surface: 536.026	Positive charged surface: 220.831	Negative charged surface: 315.195	Volume: 293.75
Hydrophobic surface: 291.996	Hydrophilic surface: 244.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02838873
PUBCHEM-ZINC01995681