MMsINC Database Search


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MMsINC code: MMs02325880

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

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

InChI:

InChI=1/C8H18O2/c1-4-7(9)6(3)8(10)5-2/h6-10H,4-5H2,1-3H3/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.09 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -0.64696	SlogP: 1.1643	Reactive groups: 0

Topological Properties
Globularity: 0.118381	Sterimol/B1: 3.06253	Sterimol/B2: 3.29599	Sterimol/B3: 3.32369
Sterimol/B4: 3.98361	Sterimol/L: 12.2358

Surface and Volume Properties
Accessible surface: 358.494	Positive charged surface: 258.718	Negative charged surface: 99.7757	Volume: 167.25
Hydrophobic surface: 230.164	Hydrophilic surface: 128.33

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.