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MMsINC code: MMs00577766

Type: Neutral
Formula: C₁₅H₁₂N₂O₇

SMILES:

Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])CC(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H12N2O7/c18-14-12(16(21)22)7-9(8-13(14)17(23)24)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.678 kcal/mol

Physical Properties
Molecular Weight: 332.268 g/mol	logS: -4.33819	SlogP: 2.61947	Reactive groups: 0

Topological Properties
Globularity: 0.0604899	Sterimol/B1: 2.61706	Sterimol/B2: 3.64429	Sterimol/B3: 5.29197
Sterimol/B4: 5.39869	Sterimol/L: 14.896

Surface and Volume Properties
Accessible surface: 515.337	Positive charged surface: 228.657	Negative charged surface: 286.68	Volume: 271.875
Hydrophobic surface: 269.736	Hydrophilic surface: 245.601

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00577767
CHEMBLOCK-ZINC04769702