MMsINC Database Search


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

MMsINC code: MMs00025456

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OC(C(CCCC)CC)C

InChI:

InChI=1/C9H20O/c1-4-6-7-9(5-2)8(3)10/h8-10H,4-7H2,1-3H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9409 kcal/mol

Physical Properties
Molecular Weight: 144.258 g/mol	logS: -2.50684	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.206139	Sterimol/B1: 2.22849	Sterimol/B2: 3.75782	Sterimol/B3: 4.50491
Sterimol/B4: 5.21623	Sterimol/L: 10.672

Surface and Volume Properties
Accessible surface: 376.498	Positive charged surface: 281.207	Negative charged surface: 95.2911	Volume: 176.375
Hydrophobic surface: 269.407	Hydrophilic surface: 107.091

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.