MMsINC Database Search


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MMsINC code: MMs03305394

Type: Neutral
Formula: C₁₄H₃₀O₂

SMILES:

OC(C(O)CC(C)C)CC(CCCC)CC

InChI:

InChI=1/C14H30O2/c1-5-7-8-12(6-2)10-14(16)13(15)9-11(3)4/h11-16H,5-10H2,1-4H3/t12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8095 kcal/mol

Physical Properties
Molecular Weight: 230.392 g/mol	logS: -4.36518	SlogP: 3.3608	Reactive groups: 0

Topological Properties
Globularity: 0.0784072	Sterimol/B1: 2.476	Sterimol/B2: 3.16964	Sterimol/B3: 3.89124
Sterimol/B4: 8.06522	Sterimol/L: 15.4937

Surface and Volume Properties
Accessible surface: 528.394	Positive charged surface: 393.034	Negative charged surface: 135.36	Volume: 271.5
Hydrophobic surface: 383.618	Hydrophilic surface: 144.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.