MMsINC Database Search


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MMsINC code: MMs02423275

Type: Neutral
Formula: C₁₁H₂₀O₃

SMILES:

O1CCOC12CCCCC2CC(O)C

InChI:

InChI=1/C11H20O3/c1-9(12)8-10-4-2-3-5-11(10)13-6-7-14-11/h9-10,12H,2-8H2,1H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8158 kcal/mol

Physical Properties
Molecular Weight: 200.278 g/mol	logS: -1.75276	SlogP: 1.6906	Reactive groups: 0

Topological Properties
Globularity: 0.17553	Sterimol/B1: 2.68605	Sterimol/B2: 3.6472	Sterimol/B3: 4.53951
Sterimol/B4: 5.13851	Sterimol/L: 11.2016

Surface and Volume Properties
Accessible surface: 406.234	Positive charged surface: 331.367	Negative charged surface: 74.8678	Volume: 206.75
Hydrophobic surface: 329.394	Hydrophilic surface: 76.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.