MMsINC Database Search


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MMsINC code: MMs02399294

Type: Neutral
Formula: C₁₄H₂₈O₂

SMILES:

OC1CCCCC1C(O)C(CCCC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3374 kcal/mol

Physical Properties
Molecular Weight: 228.376 g/mol	logS: -3.32279	SlogP: 3.1148	Reactive groups: 0

Topological Properties
Globularity: 0.150438	Sterimol/B1: 2.25262	Sterimol/B2: 3.69234	Sterimol/B3: 3.90577
Sterimol/B4: 7.54494	Sterimol/L: 13.1131

Surface and Volume Properties
Accessible surface: 488.107	Positive charged surface: 374.277	Negative charged surface: 113.83	Volume: 257.125
Hydrophobic surface: 378.103	Hydrophilic surface: 110.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.