MMsINC Database Search


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MMsINC code: MMs03020549

Type: Neutral
Formula: C₁₅H₃₂O₂

SMILES:

OCC(CCCCCCCC(CO)(C)C)(C)C

InChI:

InChI=1/C15H32O2/c1-14(2,12-16)10-8-6-5-7-9-11-15(3,4)13-17/h16-17H,5-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3541 kcal/mol

Physical Properties
Molecular Weight: 244.419 g/mol	logS: -3.37572	SlogP: 3.7541	Reactive groups: 0

Topological Properties
Globularity: 0.0480822	Sterimol/B1: 2.11549	Sterimol/B2: 2.37466	Sterimol/B3: 3.8809
Sterimol/B4: 4.87457	Sterimol/L: 19.1013

Surface and Volume Properties
Accessible surface: 556.824	Positive charged surface: 443.401	Negative charged surface: 113.423	Volume: 286.625
Hydrophobic surface: 400.892	Hydrophilic surface: 155.932

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

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.