MMsINC Database Search


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MMsINC code: MMs03214897

Type: Neutral
Formula: C₁₆H₁₆O₆

SMILES:

O1c2c(C=CC1=O)c(OC(=O)C)c(O)c(OCC=C(C)C)c2

InChI:

InChI=1/C16H16O6/c1-9(2)6-7-20-13-8-12-11(4-5-14(18)22-12)16(15(13)19)21-10(3)17/h4-6,8,19H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8117 kcal/mol

Physical Properties
Molecular Weight: 304.298 g/mol	logS: -3.96998	SlogP: 2.5947	Reactive groups: 0

Topological Properties
Globularity: 0.0449348	Sterimol/B1: 2.32987	Sterimol/B2: 4.02598	Sterimol/B3: 5.67461
Sterimol/B4: 6.05716	Sterimol/L: 15.4621

Surface and Volume Properties
Accessible surface: 552.54	Positive charged surface: 326.522	Negative charged surface: 226.018	Volume: 276.375
Hydrophobic surface: 382.748	Hydrophilic surface: 169.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.