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MMsINC code: MMs00088152

Type: Ionized
Formula: C₁₅H₇NO₇-2

SMILES:

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

InChI:

InChI=1/C15H9NO7/c17-13(8-2-1-3-10(6-8)16(22)23)9-4-5-11(14(18)19)12(7-9)15(20)21/h1-7H,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.914 kcal/mol

Physical Properties
Molecular Weight: 313.221 g/mol	logS: -4.70762	SlogP: -0.4472	Reactive groups: 0

Topological Properties
Globularity: 0.132099	Sterimol/B1: 2.60319	Sterimol/B2: 4.01187	Sterimol/B3: 5.402
Sterimol/B4: 5.67933	Sterimol/L: 14.4216

Surface and Volume Properties
Accessible surface: 494.327	Positive charged surface: 154.22	Negative charged surface: 340.106	Volume: 255.375
Hydrophobic surface: 221.776	Hydrophilic surface: 272.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs00088151
ASINEX-ZINC00188348