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MMsINC code: MMs01532778

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1c(cccc1C)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12O4/c1-9-5-4-8-12(13(9)16)14(17)10-6-2-3-7-11(10)15(18)19/h2-8,16H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9728 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.22561	SlogP: 2.62982	Reactive groups: 0

Topological Properties
Globularity: 0.166615	Sterimol/B1: 3.76069	Sterimol/B2: 4.01298	Sterimol/B3: 4.91469
Sterimol/B4: 5.34555	Sterimol/L: 13.5775

Surface and Volume Properties
Accessible surface: 456.767	Positive charged surface: 262.744	Negative charged surface: 194.023	Volume: 237.25
Hydrophobic surface: 324.472	Hydrophilic surface: 132.295

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01532779
ENAMINE-ZINC04195147