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MMsINC code: MMs00574183

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

Oc1c(cccc1\N=C\c1ccccc1O)C(O)=O

InChI:

InChI=1/C14H11NO4/c16-12-7-2-1-4-9(12)8-15-11-6-3-5-10(13(11)17)14(18)19/h1-8,16-17H,(H,18,19)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0187 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -2.55512	SlogP: 2.5466	Reactive groups: 0

Topological Properties
Globularity: 0.0420083	Sterimol/B1: 2.16492	Sterimol/B2: 3.69325	Sterimol/B3: 3.88819
Sterimol/B4: 4.67126	Sterimol/L: 15.5271

Surface and Volume Properties
Accessible surface: 472.333	Positive charged surface: 287.87	Negative charged surface: 184.463	Volume: 234.25
Hydrophobic surface: 295.999	Hydrophilic surface: 176.334

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

MMs00574184
CHEMBLOCK-ZINC04726829