MMsINC Database Search


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MMsINC code: MMs02255650

Type: Neutral
Formula: C₉H₂₀O₂

SMILES:

OC(CC(O)C)CCC(C)C

InChI:

InChI=1/C9H20O2/c1-7(2)4-5-9(11)6-8(3)10/h7-11H,4-6H2,1-3H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9897 kcal/mol

Physical Properties
Molecular Weight: 160.257 g/mol	logS: -1.78908	SlogP: 1.5544	Reactive groups: 0

Topological Properties
Globularity: 0.0800265	Sterimol/B1: 1.969	Sterimol/B2: 2.80965	Sterimol/B3: 3.62876
Sterimol/B4: 5.2099	Sterimol/L: 13.4852

Surface and Volume Properties
Accessible surface: 400.83	Positive charged surface: 297.627	Negative charged surface: 103.203	Volume: 185.625
Hydrophobic surface: 260.359	Hydrophilic surface: 140.471

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.