MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02890134

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OCC(CCCCCC)C

InChI:

InChI=1/C9H20O/c1-3-4-5-6-7-9(2)8-10/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)=7.86949 kcal/mol

Physical Properties
Molecular Weight: 144.258 g/mol	logS: -2.69485	SlogP: 2.5852	Reactive groups: 0

Topological Properties
Globularity: 0.0531928	Sterimol/B1: 2.74897	Sterimol/B2: 3.05988	Sterimol/B3: 3.27797
Sterimol/B4: 3.49556	Sterimol/L: 14.393

Surface and Volume Properties
Accessible surface: 401.372	Positive charged surface: 323.168	Negative charged surface: 78.2034	Volume: 178.375
Hydrophobic surface: 308.594	Hydrophilic surface: 92.778

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.