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MMsINC code: MMs00274367

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O(C)c1cc(C(O)=O)c(cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C15H14O4/c1-18-11-5-3-10(4-6-11)13-8-7-12(19-2)9-14(13)15(16)17/h3-9H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9475 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -3.88142	SlogP: 3.069	Reactive groups: 0

Topological Properties
Globularity: 0.0500292	Sterimol/B1: 2.50984	Sterimol/B2: 3.50766	Sterimol/B3: 3.88898
Sterimol/B4: 5.74422	Sterimol/L: 16.3199

Surface and Volume Properties
Accessible surface: 482.095	Positive charged surface: 339.995	Negative charged surface: 138.858	Volume: 246.375
Hydrophobic surface: 386.583	Hydrophilic surface: 95.512

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

MMs00274368
ASINEX-ZINC02523009