MMsINC Database Search


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MMsINC code: MMs03278071

Type: Neutral
Formula: C₁₃H₂₆O

SMILES:

OC(C(CCCC)CC)C(CC)C=C

InChI:

InChI=1/C13H26O/c1-5-9-10-12(8-4)13(14)11(6-2)7-3/h6,11-14H,2,5,7-10H2,1,3-4H3/t11-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1216 kcal/mol

Physical Properties
Molecular Weight: 198.35 g/mol	logS: -3.58822	SlogP: 3.7759	Reactive groups: 0

Topological Properties
Globularity: 0.21661	Sterimol/B1: 2.52783	Sterimol/B2: 3.97848	Sterimol/B3: 4.07648
Sterimol/B4: 7.41052	Sterimol/L: 12.5484

Surface and Volume Properties
Accessible surface: 470.85	Positive charged surface: 338.421	Negative charged surface: 132.43	Volume: 242.125
Hydrophobic surface: 344.874	Hydrophilic surface: 125.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.