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MMsINC code: MMs00577764

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.485 kcal/mol

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

Topological Properties
Globularity: 0.0604269	Sterimol/B1: 2.61559	Sterimol/B2: 3.64375	Sterimol/B3: 5.29352
Sterimol/B4: 5.39731	Sterimol/L: 14.8962

Surface and Volume Properties
Accessible surface: 514.855	Positive charged surface: 227.265	Negative charged surface: 287.59	Volume: 271.5
Hydrophobic surface: 267.997	Hydrophilic surface: 246.858

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

MMs00577765
CHEMBLOCK-ZINC04769700