MMsINC Database Search


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MMsINC code: MMs03030085

Type: Neutral
Formula: C₁₆H₃₀O₃

SMILES:

OC1CCCC1CCCCCCCCCCC(O)=O

InChI:

InChI=1/C16H30O3/c17-15-12-9-11-14(15)10-7-5-3-1-2-4-6-8-13-16(18)19/h14-15,17H,1-13H2,(H,18,19)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3684 kcal/mol

Physical Properties
Molecular Weight: 270.413 g/mol	logS: -4.10632	SlogP: 4.133	Reactive groups: 0

Topological Properties
Globularity: 0.0226444	Sterimol/B1: 2.41841	Sterimol/B2: 2.55714	Sterimol/B3: 3.77235
Sterimol/B4: 5.10425	Sterimol/L: 21.577

Surface and Volume Properties
Accessible surface: 598.949	Positive charged surface: 474.127	Negative charged surface: 124.822	Volume: 298.25
Hydrophobic surface: 451.443	Hydrophilic surface: 147.506

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03030086
PUBCHEM-ZINC03636678