MMsINC Database Search


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MMsINC code: MMs02239503

Type: Neutral
Formula: C₁₆H₁₈O₆

SMILES:

o1c2c(c(C)c1CC(OCC)=O)c(O)c(C)c(O)c2C(=O)C

InChI:

InChI=1/C16H18O6/c1-5-21-11(18)6-10-7(2)12-14(19)8(3)15(20)13(9(4)17)16(12)22-10/h19-20H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8303 kcal/mol

Physical Properties
Molecular Weight: 306.314 g/mol	logS: -3.66285	SlogP: 2.76901	Reactive groups: 1

Topological Properties
Globularity: 0.0615991	Sterimol/B1: 2.59114	Sterimol/B2: 4.15765	Sterimol/B3: 5.24786
Sterimol/B4: 5.55004	Sterimol/L: 15.6569

Surface and Volume Properties
Accessible surface: 562.162	Positive charged surface: 373.449	Negative charged surface: 183.127	Volume: 283.25
Hydrophobic surface: 396.882	Hydrophilic surface: 165.28

Pharmacophoric Properties
Hydrogen bond donors: 2	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.