MMsINC Database Search


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MMsINC code: MMs03506258

Type: Neutral
Formula: C₉H₂₀O₂

SMILES:

OCC(CC(CCO)C)(C)C

InChI:

InChI=1/C9H20O2/c1-8(4-5-10)6-9(2,3)7-11/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1767 kcal/mol

Physical Properties
Molecular Weight: 160.257 g/mol	logS: -0.9113	SlogP: 1.4135	Reactive groups: 0

Topological Properties
Globularity: 0.214962	Sterimol/B1: 2.13271	Sterimol/B2: 3.31265	Sterimol/B3: 4.01694
Sterimol/B4: 4.92219	Sterimol/L: 11.8491

Surface and Volume Properties
Accessible surface: 372.597	Positive charged surface: 283.839	Negative charged surface: 88.7582	Volume: 181.25
Hydrophobic surface: 227.476	Hydrophilic surface: 145.121

Pharmacophoric Properties
Hydrogen bond donors: 2	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.