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MMsINC code: MMs00094294

Type: Ionized
Formula: C₁₅H₇NO₇-2

SMILES:

O=C(c1cc(ccc1C(=O)[O-])C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H9NO7/c17-13(8-1-4-10(5-2-8)16(22)23)12-7-9(14(18)19)3-6-11(12)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)=89.4491 kcal/mol

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

Topological Properties
Globularity: 0.133123	Sterimol/B1: 2.73738	Sterimol/B2: 5.16528	Sterimol/B3: 5.31574
Sterimol/B4: 5.59555	Sterimol/L: 14.6692

Surface and Volume Properties
Accessible surface: 492.894	Positive charged surface: 161.025	Negative charged surface: 331.869	Volume: 254.25
Hydrophobic surface: 220.048	Hydrophilic surface: 272.846

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:

MMs00094293
ASINEX-ZINC00225935