MMsINC Database Search


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MMsINC code: MMs00623965

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1c2c(ccc(OCC(OC)=O)c2C)C(C)=C(CC)C1=O

InChI:

InChI=1/C16H18O5/c1-5-11-9(2)12-6-7-13(20-8-14(17)19-4)10(3)15(12)21-16(11)18/h6-7H,5,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3814 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -4.25259	SlogP: 2.64932	Reactive groups: 1

Topological Properties
Globularity: 0.0233028	Sterimol/B1: 2.0825	Sterimol/B2: 3.70991	Sterimol/B3: 4.23626
Sterimol/B4: 4.6721	Sterimol/L: 17.8474

Surface and Volume Properties
Accessible surface: 540.649	Positive charged surface: 364.257	Negative charged surface: 176.392	Volume: 275.875
Hydrophobic surface: 421.822	Hydrophilic surface: 118.827

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.