MMsINC Database Search


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MMsINC code: MMs02419529

Type: Neutral
Formula: C₁₆H₂₀O₆

SMILES:

O1CC2(C(C(=C)C1=O)C(O)C(C(C(OC)=O)=C)C(O)C2)C=C

InChI:

InChI=1/C16H20O6/c1-5-16-6-10(17)11(8(2)14(19)21-4)13(18)12(16)9(3)15(20)22-7-16/h5,10-13,17-18H,1-3,6-7H2,4H3/t10-,11-,12+,13+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.914 kcal/mol

Physical Properties
Molecular Weight: 308.33 g/mol	logS: -1.46657	SlogP: 0.3589	Reactive groups: 0

Topological Properties
Globularity: 0.274339	Sterimol/B1: 2.38842	Sterimol/B2: 4.97424	Sterimol/B3: 5.15754
Sterimol/B4: 6.02017	Sterimol/L: 12.5344

Surface and Volume Properties
Accessible surface: 495.212	Positive charged surface: 315.748	Negative charged surface: 179.464	Volume: 281.125
Hydrophobic surface: 261.232	Hydrophilic surface: 233.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.