MMsINC Database Search


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MMsINC code: MMs00257851

Type: Neutral
Formula: C₁₇H₁₀N₂O₈

SMILES:

O1c2c(ccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)C(=C
C1=O)C

InChI:

InChI=1/C17H10N2O8/c1-9-4-16(20)27-15-8-13(2-3-14(9)15)26-17(21)10-5-11(18(22)23)7-12(6-10)19(24)25/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.018 kcal/mol

Physical Properties
Molecular Weight: 370.273 g/mol	logS: -6.79592	SlogP: 3.0445	Reactive groups: 0

Topological Properties
Globularity: 0.058626	Sterimol/B1: 2.50764	Sterimol/B2: 4.23117	Sterimol/B3: 5.17803
Sterimol/B4: 5.72021	Sterimol/L: 17.2368

Surface and Volume Properties
Accessible surface: 576.694	Positive charged surface: 224.638	Negative charged surface: 352.056	Volume: 297.875
Hydrophobic surface: 313.667	Hydrophilic surface: 263.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.