MMsINC Database Search


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MMsINC code: MMs03214078

Type: Neutral
Formula: C₁₆H₂₈O₄

SMILES:

OC(=O)C(CCCCCCCCCCC=C)CC(O)=O

InChI:

InChI=1/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h2,14H,1,3-13H2,(H,17,18)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.189 kcal/mol

Physical Properties
Molecular Weight: 284.396 g/mol	logS: -4.86265	SlogP: 4.2489	Reactive groups: 0

Topological Properties
Globularity: 0.0204721	Sterimol/B1: 2.53031	Sterimol/B2: 3.02789	Sterimol/B3: 3.5174
Sterimol/B4: 4.5958	Sterimol/L: 22.7877

Surface and Volume Properties
Accessible surface: 618.513	Positive charged surface: 458.741	Negative charged surface: 159.772	Volume: 305
Hydrophobic surface: 408.274	Hydrophilic surface: 210.239

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03214079
PUBCHEM-ZINC05157681