MMsINC Database Search


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MMsINC code: MMs02369470

Type: Neutral
Formula: C₁₃H₂₆O

SMILES:

OC(CCCCC)C1CCCCC1C

InChI:

InChI=1/C13H26O/c1-3-4-5-10-13(14)12-9-7-6-8-11(12)2/h11-14H,3-10H2,1-2H3/t11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7 kcal/mol

Physical Properties
Molecular Weight: 198.35 g/mol	logS: -4.15223	SlogP: 3.7539	Reactive groups: 0

Topological Properties
Globularity: 0.0645689	Sterimol/B1: 2.61663	Sterimol/B2: 3.88018	Sterimol/B3: 4.03058
Sterimol/B4: 4.87174	Sterimol/L: 14.9665

Surface and Volume Properties
Accessible surface: 463.065	Positive charged surface: 366.828	Negative charged surface: 96.2365	Volume: 235.625
Hydrophobic surface: 391.723	Hydrophilic surface: 71.342

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.