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MMsINC code: MMs02436187

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O(C(=O)CC=C(C)C)c1ccccc1C(O)=O

InChI:

InChI=1/C13H14O4/c1-9(2)7-8-12(14)17-11-6-4-3-5-10(11)13(15)16/h3-7H,8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7537 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.05284	SlogP: 2.6465	Reactive groups: 0

Topological Properties
Globularity: 0.0836465	Sterimol/B1: 2.47199	Sterimol/B2: 3.73218	Sterimol/B3: 4.55444
Sterimol/B4: 6.07039	Sterimol/L: 13.553

Surface and Volume Properties
Accessible surface: 465.018	Positive charged surface: 284.634	Negative charged surface: 180.384	Volume: 225.875
Hydrophobic surface: 344.364	Hydrophilic surface: 120.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02436188
NCID-ZINC05064689