MMsINC Database Search


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MMsINC code: MMs00738415

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O1c2c(ccc(OCC(OCC=C)=O)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C16H16O5/c1-4-7-19-15(17)9-20-12-5-6-13-10(2)11(3)16(18)21-14(13)8-12/h4-6,8H,1,7,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2705 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -4.07313	SlogP: 2.507	Reactive groups: 1

Topological Properties
Globularity: 0.0107938	Sterimol/B1: 1.97512	Sterimol/B2: 2.6319	Sterimol/B3: 2.64028
Sterimol/B4: 6.4078	Sterimol/L: 18.9261

Surface and Volume Properties
Accessible surface: 545.823	Positive charged surface: 316.946	Negative charged surface: 228.877	Volume: 273.5
Hydrophobic surface: 371.547	Hydrophilic surface: 174.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.