MMsINC Database Search


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MMsINC code: MMs03581960

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O1C(=O)C(C2C1(C1=C(C)C(=O)C=CC1(CC2O)C)C)C

InChI:

InChI=1/C16H20O4/c1-8-10(17)5-6-15(3)7-11(18)12-9(2)14(19)20-16(12,4)13(8)15/h5-6,9,11-12,18H,7H2,1-4H3/t9-,11-,12+,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.985 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -2.57292	SlogP: 1.7805	Reactive groups: 1

Topological Properties
Globularity: 0.281618	Sterimol/B1: 2.24628	Sterimol/B2: 4.89668	Sterimol/B3: 5.03374
Sterimol/B4: 5.22286	Sterimol/L: 12.167

Surface and Volume Properties
Accessible surface: 448.66	Positive charged surface: 270.365	Negative charged surface: 178.295	Volume: 259.375
Hydrophobic surface: 268.106	Hydrophilic surface: 180.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.