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MMsINC code: MMs02233649

Type: Neutral
Formula: C₁₂H₁₂O₅

SMILES:

Oc1cc(ccc1O)\C=C\C(=O)CCC(O)=O

InChI:

InChI=1/C12H12O5/c13-9(4-6-12(16)17)3-1-8-2-5-10(14)11(15)7-8/h1-3,5,7,14-15H,4,6H2,(H,16,17)/b3-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0701 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -1.23139	SlogP: 1.5449	Reactive groups: 1

Topological Properties
Globularity: 0.0092977	Sterimol/B1: 2.26094	Sterimol/B2: 2.50379	Sterimol/B3: 3.07318
Sterimol/B4: 4.79907	Sterimol/L: 16.2823

Surface and Volume Properties
Accessible surface: 460.315	Positive charged surface: 266.868	Negative charged surface: 193.448	Volume: 213.75
Hydrophobic surface: 234.658	Hydrophilic surface: 225.657

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02233650
NCID-ZINC01574481