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MMsINC code: MMs02638077

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

OC(=O)c1cc(nc2c1cc(cc2)C)C(O)=O

InChI:

InChI=1/C12H9NO4/c1-6-2-3-9-7(4-6)8(11(14)15)5-10(13-9)12(16)17/h2-5H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2114 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -2.53906	SlogP: 1.93962	Reactive groups: 0

Topological Properties
Globularity: 0.00793966	Sterimol/B1: 2.11471	Sterimol/B2: 2.5137	Sterimol/B3: 4.52825
Sterimol/B4: 5.9944	Sterimol/L: 12.4759

Surface and Volume Properties
Accessible surface: 421.569	Positive charged surface: 231.141	Negative charged surface: 185.118	Volume: 201.625
Hydrophobic surface: 208.749	Hydrophilic surface: 212.82

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

MMs02638078
PUBCHEM-ZINC00192791