MMsINC Database Search


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MMsINC code: MMs03928870

Type: Neutral
Formula: C₁₆H₂₆O₄

SMILES:

O=C(C(CC)C(=O)/C(/O)=C(\C(=O)CCC)/CC)CCC

InChI:

InChI=1/C16H26O4/c1-5-9-13(17)11(7-3)15(19)16(20)12(8-4)14(18)10-6-2/h11,20H,5-10H2,1-4H3/b16-12-/t11-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1821 kcal/mol

Physical Properties
Molecular Weight: 282.38 g/mol	logS: -3.34427	SlogP: 3.5422	Reactive groups: 1

Topological Properties
Globularity: 0.0990617	Sterimol/B1: 2.29891	Sterimol/B2: 2.90389	Sterimol/B3: 5.51921
Sterimol/B4: 8.04296	Sterimol/L: 17.0578

Surface and Volume Properties
Accessible surface: 571.141	Positive charged surface: 398.03	Negative charged surface: 173.111	Volume: 296.375
Hydrophobic surface: 396.475	Hydrophilic surface: 174.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03928871
SIAL-ZINC05314913