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MMsINC code: MMs02202793

Type: Neutral
Formula: C₁₄H₈N₂O₈

SMILES:

OC(=O)c1cc(ccc1[N+](=O)[O-])-c1cc(C(O)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H8N2O8/c17-13(18)9-5-7(1-3-11(9)15(21)22)8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.361 kcal/mol

Physical Properties
Molecular Weight: 332.224 g/mol	logS: -5.33052	SlogP: 2.5664	Reactive groups: 0

Topological Properties
Globularity: 0.0119888	Sterimol/B1: 2.61366	Sterimol/B2: 2.73947	Sterimol/B3: 2.92199
Sterimol/B4: 6.04214	Sterimol/L: 14.9756

Surface and Volume Properties
Accessible surface: 501.29	Positive charged surface: 180.085	Negative charged surface: 309.821	Volume: 254.625
Hydrophobic surface: 189.339	Hydrophilic surface: 311.951

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

MMs02202794
NANOSIN-ZINC03136123