MMsINC Database Search


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MMsINC code: MMs03291240

Type: Neutral
Formula: C₈H₁₆O₃

SMILES:

O1C(OCC1CO)(CC)CC

InChI:

InChI=1/C8H16O3/c1-3-8(4-2)10-6-7(5-9)11-8/h7,9H,3-6H2,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0425 kcal/mol

Physical Properties
Molecular Weight: 160.213 g/mol	logS: -0.93604	SlogP: 0.9104	Reactive groups: 0

Topological Properties
Globularity: 0.204744	Sterimol/B1: 2.39722	Sterimol/B2: 3.08564	Sterimol/B3: 3.81025
Sterimol/B4: 6.11088	Sterimol/L: 10.564

Surface and Volume Properties
Accessible surface: 363.974	Positive charged surface: 280.12	Negative charged surface: 83.8539	Volume: 167.5
Hydrophobic surface: 256.161	Hydrophilic surface: 107.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.