MMsINC Database Search


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MMsINC code: MMs00021765

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OC(C(CCC)C)C(C)C

InChI:

InChI=1/C9H20O/c1-5-6-8(4)9(10)7(2)3/h7-10H,5-6H2,1-4H3/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6037 kcal/mol

Physical Properties
Molecular Weight: 144.258 g/mol	logS: -1.87994	SlogP: 2.4395	Reactive groups: 0

Topological Properties
Globularity: 0.150672	Sterimol/B1: 3.06828	Sterimol/B2: 3.34611	Sterimol/B3: 3.51004
Sterimol/B4: 4.21791	Sterimol/L: 12.1846

Surface and Volume Properties
Accessible surface: 371.678	Positive charged surface: 268.552	Negative charged surface: 103.126	Volume: 176.125
Hydrophobic surface: 261.952	Hydrophilic surface: 109.726

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