MMsINC Database Search


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MMsINC code: MMs02277049

Type: Neutral
Formula: C₁₆H₂₈O₄

SMILES:

O(C)C1CCC(CC1)C1CCCCC1(O)CC(OC)=O

InChI:

InChI=1/C16H28O4/c1-19-13-8-6-12(7-9-13)14-5-3-4-10-16(14,18)11-15(17)20-2/h12-14,18H,3-11H2,1-2H3/t12-,13+,14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4741 kcal/mol

Physical Properties
Molecular Weight: 284.396 g/mol	logS: -2.19868	SlogP: 2.676	Reactive groups: 1

Topological Properties
Globularity: 0.116046	Sterimol/B1: 3.00204	Sterimol/B2: 4.28798	Sterimol/B3: 4.60231
Sterimol/B4: 5.44713	Sterimol/L: 14.8924

Surface and Volume Properties
Accessible surface: 518.199	Positive charged surface: 433.671	Negative charged surface: 84.5273	Volume: 290
Hydrophobic surface: 468.615	Hydrophilic surface: 49.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.