MMsINC Database Search


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MMsINC code: MMs01743722

Type: Neutral
Formula: C₁₆H₁₆O₆

SMILES:

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

InChI:

InChI=1/C16H16O6/c1-4-20-15(18)8-13-9(2)12-6-5-11(21-10(3)17)7-14(12)22-16(13)19/h5-7H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7023 kcal/mol

Physical Properties
Molecular Weight: 304.298 g/mol	logS: -4.08181	SlogP: 2.2576	Reactive groups: 1

Topological Properties
Globularity: 0.0401853	Sterimol/B1: 2.58373	Sterimol/B2: 4.20195	Sterimol/B3: 4.21612
Sterimol/B4: 4.2892	Sterimol/L: 18.5843

Surface and Volume Properties
Accessible surface: 549.259	Positive charged surface: 337.672	Negative charged surface: 211.587	Volume: 274.125
Hydrophobic surface: 399.09	Hydrophilic surface: 150.169

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.