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MMsINC code: MMs00620341

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O(Cc1cc(ccc1)C(O)=O)c1ccccc1C=O

InChI:

InChI=1/C15H12O4/c16-9-13-5-1-2-7-14(13)19-10-11-4-3-6-12(8-11)15(17)18/h1-9H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7893 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.17867	SlogP: 3.0427	Reactive groups: 1

Topological Properties
Globularity: 0.11678	Sterimol/B1: 3.3874	Sterimol/B2: 3.64081	Sterimol/B3: 4.71939
Sterimol/B4: 5.05572	Sterimol/L: 15.0244

Surface and Volume Properties
Accessible surface: 488.481	Positive charged surface: 275.573	Negative charged surface: 212.908	Volume: 240.125
Hydrophobic surface: 325.054	Hydrophilic surface: 163.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00620342
CHEMBRIDGE-ZINC00455024