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MMsINC code: MMs01815175

Type: Ionized
Formula: C₁₅H₇NO₅-2

SMILES:

o1c(ccc1\C=C(/C#N)\C(=O)[O-])-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H9NO5/c16-8-11(15(19)20)7-12-5-6-13(21-12)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)(H,19,20)/p-2/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6649 kcal/mol

Physical Properties
Molecular Weight: 281.223 g/mol	logS: -4.88411	SlogP: -0.033016	Reactive groups: 0

Topological Properties
Globularity: 5.25338e-08	Sterimol/B1: 2.09751	Sterimol/B2: 2.09812	Sterimol/B3: 3.93108
Sterimol/B4: 5.65614	Sterimol/L: 16.0886

Surface and Volume Properties
Accessible surface: 481.638	Positive charged surface: 184.546	Negative charged surface: 297.092	Volume: 247
Hydrophobic surface: 246.797	Hydrophilic surface: 234.841

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

search links for this molecule:

Parent related molecule:

MMs01815174
IBS-ZINC02250331