MMsINC Database Search


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MMsINC code: MMs02479813

Type: Neutral
Formula: C₁₆H₃₀O₄

SMILES:

O1C(C)(C2C(OC)C(O)CCC2(O)C)C1CCC(C)C

InChI:

InChI=1/C16H30O4/c1-10(2)6-7-12-16(4,20-12)14-13(19-5)11(17)8-9-15(14,3)18/h10-14,17-18H,6-9H2,1-5H3/t11-,12+,13-,14-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.955 kcal/mol

Physical Properties
Molecular Weight: 286.412 g/mol	logS: -2.97735	SlogP: 2.117	Reactive groups: 1

Topological Properties
Globularity: 0.106531	Sterimol/B1: 2.67477	Sterimol/B2: 3.61998	Sterimol/B3: 5.22425
Sterimol/B4: 5.64794	Sterimol/L: 15.104

Surface and Volume Properties
Accessible surface: 532.574	Positive charged surface: 420.006	Negative charged surface: 112.568	Volume: 299.75
Hydrophobic surface: 404.173	Hydrophilic surface: 128.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.