MMsINC Database Search


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MMsINC code: MMs00014150

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OC(CCCC(C)C)(C)C

InChI:

InChI=1/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8285 kcal/mol

Physical Properties
Molecular Weight: 144.258 g/mol	logS: -2.63228	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0983217	Sterimol/B1: 2.04946	Sterimol/B2: 2.93275	Sterimol/B3: 3.51148
Sterimol/B4: 4.73158	Sterimol/L: 12.2304

Surface and Volume Properties
Accessible surface: 382.182	Positive charged surface: 282.118	Negative charged surface: 100.065	Volume: 176.875
Hydrophobic surface: 268.105	Hydrophilic surface: 114.077

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