MMsINC Database Search


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MMsINC code: MMs02387499

Type: Neutral
Formula: C₁₆H₂₈O₂

SMILES:

O(C(CC)C)C(=O)CCCCCC1CCCC=C1

InChI:

InChI=1/C16H28O2/c1-3-14(2)18-16(17)13-9-5-8-12-15-10-6-4-7-11-15/h6,10,14-15H,3-5,7-9,11-13H2,1-2H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3233 kcal/mol

Physical Properties
Molecular Weight: 252.398 g/mol	logS: -4.43465	SlogP: 4.6349	Reactive groups: 1

Topological Properties
Globularity: 0.0268232	Sterimol/B1: 2.0952	Sterimol/B2: 2.55844	Sterimol/B3: 3.70672
Sterimol/B4: 5.8866	Sterimol/L: 18.2678

Surface and Volume Properties
Accessible surface: 572.949	Positive charged surface: 432.048	Negative charged surface: 140.901	Volume: 287.25
Hydrophobic surface: 474.443	Hydrophilic surface: 98.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.