MMsINC Database Search


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MMsINC code: MMs00360368

Type: Neutral
Formula: C₁₅H₁₂N₂O₇

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.562 kcal/mol

Physical Properties
Molecular Weight: 332.268 g/mol	logS: -3.82937	SlogP: 2.0161	Reactive groups: 0

Topological Properties
Globularity: 0.0118169	Sterimol/B1: 2.14463	Sterimol/B2: 3.22118	Sterimol/B3: 3.27573
Sterimol/B4: 6.49035	Sterimol/L: 18.4862

Surface and Volume Properties
Accessible surface: 554.756	Positive charged surface: 284.843	Negative charged surface: 269.913	Volume: 275.25
Hydrophobic surface: 289.685	Hydrophilic surface: 265.071

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00360369
ASINEX-ZINC04695715