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MMsINC code: MMs01074432

Type: Neutral
Formula: C₁₄H₉NO₇

SMILES:

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

InChI:

InChI=1/C14H9NO7/c16-13(17)11-5-4-10(7-12(11)14(18)19)22-9-3-1-2-8(6-9)15(20)21/h1-7H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5115 kcal/mol

Physical Properties
Molecular Weight: 303.226 g/mol	logS: -3.89662	SlogP: 2.7835	Reactive groups: 0

Topological Properties
Globularity: 0.138956	Sterimol/B1: 3.55565	Sterimol/B2: 3.5718	Sterimol/B3: 4.22778
Sterimol/B4: 5.19587	Sterimol/L: 13.4256

Surface and Volume Properties
Accessible surface: 487.191	Positive charged surface: 229.139	Negative charged surface: 258.052	Volume: 247.125
Hydrophobic surface: 236.485	Hydrophilic surface: 250.706

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

MMs01074433
CHEMSTAR-ZINC00286232