MMsINC Database Search


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MMsINC code: MMs00022655

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OC(CCCCC)(CCC)C

InChI:

InChI=1/C10H22O/c1-4-6-7-9-10(3,11)8-5-2/h11H,4-9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2808 kcal/mol

Physical Properties
Molecular Weight: 158.285 g/mol	logS: -2.83405	SlogP: 3.1178	Reactive groups: 0

Topological Properties
Globularity: 0.067606	Sterimol/B1: 2.68294	Sterimol/B2: 2.69182	Sterimol/B3: 3.70005
Sterimol/B4: 4.01836	Sterimol/L: 14.7369

Surface and Volume Properties
Accessible surface: 415.342	Positive charged surface: 318.763	Negative charged surface: 96.5788	Volume: 193.5
Hydrophobic surface: 319.297	Hydrophilic surface: 96.045

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.