MMsINC Database Search


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MMsINC code: MMs03444863

Type: Neutral
Formula: C₁₄H₂₈O₂

SMILES:

O(CC(O)CC)C1CCCCC1C(C)(C)C

InChI:

InChI=1/C14H28O2/c1-5-11(15)10-16-13-9-7-6-8-12(13)14(2,3)4/h11-13,15H,5-10H2,1-4H3/t11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8871 kcal/mol

Physical Properties
Molecular Weight: 228.376 g/mol	logS: -3.27819	SlogP: 3.3788	Reactive groups: 0

Topological Properties
Globularity: 0.112888	Sterimol/B1: 3.29901	Sterimol/B2: 3.50232	Sterimol/B3: 4.63208
Sterimol/B4: 5.52219	Sterimol/L: 13.5892

Surface and Volume Properties
Accessible surface: 477.094	Positive charged surface: 358.621	Negative charged surface: 118.473	Volume: 261
Hydrophobic surface: 369.832	Hydrophilic surface: 107.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.