MMsINC Database Search


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MMsINC code: MMs03214916

Type: Neutral
Formula: C₁₆H₂₆O₄

SMILES:

O1C(C)(C2C(OC)C(O)CCC23OC3)C1CC=C(C)C

InChI:

InChI=1/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/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)=99.8804 kcal/mol

Physical Properties
Molecular Weight: 282.38 g/mol	logS: -2.42192	SlogP: 2.0551	Reactive groups: 1

Topological Properties
Globularity: 0.110698	Sterimol/B1: 1.995	Sterimol/B2: 4.5916	Sterimol/B3: 4.82239
Sterimol/B4: 5.05431	Sterimol/L: 14.2009

Surface and Volume Properties
Accessible surface: 514.331	Positive charged surface: 360.814	Negative charged surface: 153.517	Volume: 290.875
Hydrophobic surface: 422.905	Hydrophilic surface: 91.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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.