MMsINC Database Search


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MMsINC code: MMs03911299

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

OC(=O)c1ccccc1-n1cccc1C(O)=O

InChI:

InChI=1/C12H9NO4/c14-11(15)8-4-1-2-5-9(8)13-7-3-6-10(13)12(16)17/h1-7H,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6047 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -1.63769	SlogP: 1.8737	Reactive groups: 0

Topological Properties
Globularity: 0.244285	Sterimol/B1: 3.34993	Sterimol/B2: 3.49146	Sterimol/B3: 3.67895
Sterimol/B4: 5.37244	Sterimol/L: 11.274

Surface and Volume Properties
Accessible surface: 405.435	Positive charged surface: 220.707	Negative charged surface: 184.728	Volume: 205.25
Hydrophobic surface: 243.957	Hydrophilic surface: 161.478

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

MMs03911300
RSCI-ZINC00110974