MMsINC Database Search


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MMsINC code: MMs00531497

Type: Neutral
Formula: C₁₁H₂₄O₂

SMILES:

O(C(CCCC(CCO)C)(C)C)C

InChI:

InChI=1/C11H24O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h10,12H,5-9H2,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2959 kcal/mol

Physical Properties
Molecular Weight: 188.311 g/mol	logS: -2.02258	SlogP: 2.6002	Reactive groups: 0

Topological Properties
Globularity: 0.0781117	Sterimol/B1: 2.56778	Sterimol/B2: 2.66443	Sterimol/B3: 3.98005
Sterimol/B4: 5.1209	Sterimol/L: 14.4676

Surface and Volume Properties
Accessible surface: 449.043	Positive charged surface: 360.067	Negative charged surface: 88.9759	Volume: 218.375
Hydrophobic surface: 339.897	Hydrophilic surface: 109.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.