MMsINC Database Search


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MMsINC code: MMs00448123

Type: Neutral
Formula: C₁₁H₂₂O

SMILES:

OC1CCCCC1CCC(C)C

InChI:

InChI=1/C11H22O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h9-12H,3-8H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.263 kcal/mol

Physical Properties
Molecular Weight: 170.296 g/mol	logS: -3.12179	SlogP: 2.9737	Reactive groups: 0

Topological Properties
Globularity: 0.124313	Sterimol/B1: 2.19547	Sterimol/B2: 3.03864	Sterimol/B3: 4.29695
Sterimol/B4: 4.5683	Sterimol/L: 12.5723

Surface and Volume Properties
Accessible surface: 404.646	Positive charged surface: 321.869	Negative charged surface: 82.7766	Volume: 201.5
Hydrophobic surface: 328.37	Hydrophilic surface: 76.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.