MMsINC Database Search


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MMsINC code: MMs03398835

Type: Neutral
Formula: C₁₁H₂₄O₂

SMILES:

OCC(C(CC)CC)(CCC)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9943 kcal/mol

Physical Properties
Molecular Weight: 188.311 g/mol	logS: -2.88209	SlogP: 2.1937	Reactive groups: 0

Topological Properties
Globularity: 0.272721	Sterimol/B1: 2.75589	Sterimol/B2: 4.24516	Sterimol/B3: 4.79996
Sterimol/B4: 4.93909	Sterimol/L: 11.1369

Surface and Volume Properties
Accessible surface: 405.919	Positive charged surface: 316.799	Negative charged surface: 89.1202	Volume: 213.75
Hydrophobic surface: 271.101	Hydrophilic surface: 134.818

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

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.