MMsINC Database Search


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MMsINC code: MMs02902513

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OCC(CCCCCC)CC

InChI:

InChI=1/C10H22O/c1-3-5-6-7-8-10(4-2)9-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1225 kcal/mol

Physical Properties
Molecular Weight: 158.285 g/mol	logS: -3.21007	SlogP: 2.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0574026	Sterimol/B1: 2.66037	Sterimol/B2: 3.15431	Sterimol/B3: 4.08267
Sterimol/B4: 4.47451	Sterimol/L: 13.5804

Surface and Volume Properties
Accessible surface: 423.622	Positive charged surface: 341.738	Negative charged surface: 81.8843	Volume: 196.625
Hydrophobic surface: 331.517	Hydrophilic surface: 92.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.