MMsINC Database Search


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MMsINC code: MMs02370331

Type: Neutral
Formula: C₁₄H₂₆O₃

SMILES:

O1CCOC12CCCCCCCCCCC2O

InChI:

InChI=1/C14H26O3/c15-13-9-7-5-3-1-2-4-6-8-10-14(13)16-11-12-17-14/h13,15H,1-12H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.924 kcal/mol

Physical Properties
Molecular Weight: 242.359 g/mol	logS: -3.92532	SlogP: 3.005	Reactive groups: 0

Topological Properties
Globularity: 0.149873	Sterimol/B1: 2.77158	Sterimol/B2: 3.86427	Sterimol/B3: 4.60376
Sterimol/B4: 5.40653	Sterimol/L: 12.2638

Surface and Volume Properties
Accessible surface: 442.371	Positive charged surface: 368.754	Negative charged surface: 73.6175	Volume: 257.25
Hydrophobic surface: 416.401	Hydrophilic surface: 25.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.