MMsINC Database Search


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MMsINC code: MMs00633025

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1c2c(ccc(OCC(OC(C)C)=O)c2C)C(=CC1=O)C

InChI:

InChI=1/C16H18O5/c1-9(2)20-15(18)8-19-13-6-5-12-10(3)7-14(17)21-16(12)11(13)4/h5-7,9H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9376 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -4.37484	SlogP: 2.64772	Reactive groups: 1

Topological Properties
Globularity: 0.0270493	Sterimol/B1: 2.02212	Sterimol/B2: 3.13716	Sterimol/B3: 3.51962
Sterimol/B4: 7.0227	Sterimol/L: 17.0282

Surface and Volume Properties
Accessible surface: 549.772	Positive charged surface: 341.692	Negative charged surface: 208.079	Volume: 277
Hydrophobic surface: 409.026	Hydrophilic surface: 140.746

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.