MMsINC Database Search


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MMsINC code: MMs02286003

Type: Neutral
Formula: C₈H₁₆O₂

SMILES:

O1C(CCCC1C)(CO)C

InChI:

InChI=1/C8H16O2/c1-7-4-3-5-8(2,6-9)10-7/h7,9H,3-6H2,1-2H3/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9037 kcal/mol

Physical Properties
Molecular Weight: 144.214 g/mol	logS: -0.93921	SlogP: 1.3264	Reactive groups: 0

Topological Properties
Globularity: 0.320732	Sterimol/B1: 2.50367	Sterimol/B2: 3.38611	Sterimol/B3: 3.49179
Sterimol/B4: 5.51883	Sterimol/L: 9.55589

Surface and Volume Properties
Accessible surface: 334.144	Positive charged surface: 259.91	Negative charged surface: 74.2346	Volume: 156.875
Hydrophobic surface: 246.864	Hydrophilic surface: 87.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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.