MMsINC Database Search


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MMsINC code: MMs03495589

Type: Neutral
Formula: C₁₄H₂₆O₂

SMILES:

OC(C(C(=O)C)C)CC(CCC=C(C)C)C

InChI:

InChI=1/C14H26O2/c1-10(2)7-6-8-11(3)9-14(16)12(4)13(5)15/h7,11-12,14,16H,6,8-9H2,1-5H3/t11-,12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2924 kcal/mol

Physical Properties
Molecular Weight: 226.36 g/mol	logS: -3.22368	SlogP: 3.345	Reactive groups: 0

Topological Properties
Globularity: 0.092359	Sterimol/B1: 2.22227	Sterimol/B2: 2.87774	Sterimol/B3: 3.95414
Sterimol/B4: 8.02809	Sterimol/L: 14.382

Surface and Volume Properties
Accessible surface: 511.61	Positive charged surface: 348.425	Negative charged surface: 163.185	Volume: 260.75
Hydrophobic surface: 401.375	Hydrophilic surface: 110.235

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.