MMsINC Database Search


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MMsINC code: MMs01727998

Type: Neutral
Formula: C₉H₂₀O₂

SMILES:

OCC(CC(CC)CO)CC

InChI:

InChI=1/C9H20O2/c1-3-8(6-10)5-9(4-2)7-11/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)=38.2745 kcal/mol

Physical Properties
Molecular Weight: 160.257 g/mol	logS: -1.22475	SlogP: 1.4135	Reactive groups: 0

Topological Properties
Globularity: 0.179988	Sterimol/B1: 2.15694	Sterimol/B2: 2.56479	Sterimol/B3: 4.02791
Sterimol/B4: 4.81076	Sterimol/L: 11.2635

Surface and Volume Properties
Accessible surface: 383.042	Positive charged surface: 309.254	Negative charged surface: 73.7878	Volume: 181.875
Hydrophobic surface: 260.105	Hydrophilic surface: 122.937

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

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Ions/Tautomers related molecules: no related molecules available.