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MMsINC code: MMs01533829

Type: Neutral
Formula: C₁₂H₁₂O₅

SMILES:

O1c2c(OCC1)cc(cc2OC)\C=C\C(O)=O

InChI:

InChI=1/C12H12O5/c1-15-9-6-8(2-3-11(13)14)7-10-12(9)17-5-4-16-10/h2-3,6-7H,4-5H2,1H3,(H,13,14)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5719 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -2.16008	SlogP: 1.5642	Reactive groups: 0

Topological Properties
Globularity: 0.020993	Sterimol/B1: 2.53667	Sterimol/B2: 2.83316	Sterimol/B3: 3.00397
Sterimol/B4: 7.47494	Sterimol/L: 14.2997

Surface and Volume Properties
Accessible surface: 450.883	Positive charged surface: 316.952	Negative charged surface: 133.93	Volume: 210.625
Hydrophobic surface: 321.116	Hydrophilic surface: 129.767

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

MMs01533830
ENAMINE-ZINC04205800