MMsINC Database Search


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

MMsINC code: MMs02314433

Type: Neutral
Formula: C₉H₂₀O₂

SMILES:

OC(C(CO)C)CCCCC

InChI:

InChI=1/C9H20O2/c1-3-4-5-6-9(11)8(2)7-10/h8-11H,3-7H2,1-2H3/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5232 kcal/mol

Physical Properties
Molecular Weight: 160.257 g/mol	logS: -1.66364	SlogP: 1.556	Reactive groups: 0

Topological Properties
Globularity: 0.0585295	Sterimol/B1: 2.75363	Sterimol/B2: 3.11725	Sterimol/B3: 3.28534
Sterimol/B4: 4.00405	Sterimol/L: 14.4131

Surface and Volume Properties
Accessible surface: 404.045	Positive charged surface: 316.245	Negative charged surface: 87.7993	Volume: 184.875
Hydrophobic surface: 276.59	Hydrophilic surface: 127.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.