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MMsINC code: MMs02553021

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(C)c1ccccc1-c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C14H12O4/c1-18-13-5-3-2-4-10(13)9-6-7-12(15)11(8-9)14(16)17/h2-8,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5025 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.46909	SlogP: 2.766	Reactive groups: 0

Topological Properties
Globularity: 0.0869992	Sterimol/B1: 2.35399	Sterimol/B2: 2.48925	Sterimol/B3: 4.15689
Sterimol/B4: 7.16614	Sterimol/L: 12.7839

Surface and Volume Properties
Accessible surface: 456.59	Positive charged surface: 288.719	Negative charged surface: 163.439	Volume: 226.875
Hydrophobic surface: 319.646	Hydrophilic surface: 136.944

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

MMs02553022
OAKWOOD-ZINC04312758