MMsINC Database Search


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MMsINC code: MMs00783157

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

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

InChI:

InChI=1/C17H18O6/c1-4-21-16(19)8-7-14-10(2)13-6-5-12(22-11(3)18)9-15(13)23-17(14)20/h5-6,9H,4,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.287 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -3.96373	SlogP: 2.6477	Reactive groups: 1

Topological Properties
Globularity: 0.0343568	Sterimol/B1: 2.24298	Sterimol/B2: 4.20637	Sterimol/B3: 4.35151
Sterimol/B4: 4.72763	Sterimol/L: 20.1413

Surface and Volume Properties
Accessible surface: 577.659	Positive charged surface: 354.269	Negative charged surface: 223.389	Volume: 295.75
Hydrophobic surface: 419.795	Hydrophilic surface: 157.864

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.