MMsINC Database Search


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MMsINC code: MMs03714323

Type: Neutral
Formula: C₁₇H₁₄N₂O₇

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C\C(=O)c1cc([N+](=O)[O-])c(c
c1)C

InChI:

InChI=1/C17H14N2O7/c1-10-3-5-12(9-13(10)18(22)23)15(20)6-4-11-7-14(19(24)25)17(21)16(8-11)26-2/h3-9,21H,1-2H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.123 kcal/mol

Physical Properties
Molecular Weight: 358.306 g/mol	logS: -5.39287	SlogP: 3.42172	Reactive groups: 1

Topological Properties
Globularity: 0.00568345	Sterimol/B1: 2.47768	Sterimol/B2: 2.50536	Sterimol/B3: 4.54037
Sterimol/B4: 5.71063	Sterimol/L: 17.5231

Surface and Volume Properties
Accessible surface: 581.072	Positive charged surface: 273.805	Negative charged surface: 307.267	Volume: 303.875
Hydrophobic surface: 347.184	Hydrophilic surface: 233.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.