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MMsINC code: MMs02176308

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(CC)c1c(cccc1OC)\C=C\C(O)=O

InChI:

InChI=1/C12H14O4/c1-3-16-12-9(7-8-11(13)14)5-4-6-10(12)15-2/h4-8H,3H2,1-2H3,(H,13,14)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7058 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.28807	SlogP: 2.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0316047	Sterimol/B1: 2.16863	Sterimol/B2: 2.50446	Sterimol/B3: 2.6241
Sterimol/B4: 8.90906	Sterimol/L: 14.0408

Surface and Volume Properties
Accessible surface: 449.887	Positive charged surface: 293.783	Negative charged surface: 156.105	Volume: 217.25
Hydrophobic surface: 312.553	Hydrophilic surface: 137.334

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

MMs02176309
MDPI-ZINC02385220