MMsINC Database Search


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MMsINC code: MMs00022415

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OC(CCCCCC)CC

InChI:

InChI=1/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.0135 kcal/mol

Physical Properties
Molecular Weight: 144.258 g/mol	logS: -2.50684	SlogP: 2.7277	Reactive groups: 0

Topological Properties
Globularity: 0.0526472	Sterimol/B1: 2.72745	Sterimol/B2: 2.82661	Sterimol/B3: 3.18701
Sterimol/B4: 3.28036	Sterimol/L: 14.729

Surface and Volume Properties
Accessible surface: 403.788	Positive charged surface: 318.608	Negative charged surface: 85.1798	Volume: 177.375
Hydrophobic surface: 320.479	Hydrophilic surface: 83.309

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