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MMsINC code: MMs03536444

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C/C(O)=O

InChI:

InChI=1/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2768 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.01124	SlogP: 1.8102	Reactive groups: 0

Topological Properties
Globularity: 0.115822	Sterimol/B1: 2.01705	Sterimol/B2: 2.93411	Sterimol/B3: 3.60578
Sterimol/B4: 7.98353	Sterimol/L: 11.6805

Surface and Volume Properties
Accessible surface: 449.317	Positive charged surface: 355.313	Negative charged surface: 94.0042	Volume: 223.375
Hydrophobic surface: 357.3	Hydrophilic surface: 92.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.