MMsINC Database Search


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MMsINC code: MMs02412512

Type: Neutral
Formula: C₇H₁₄O₃

SMILES:

O1C(CO)C(OC1(C)C)C

InChI:

InChI=1/C7H14O3/c1-5-6(4-8)10-7(2,3)9-5/h5-6,8H,4H2,1-3H3/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9754 kcal/mol

Physical Properties
Molecular Weight: 146.186 g/mol	logS: -0.85971	SlogP: 0.5187	Reactive groups: 0

Topological Properties
Globularity: 0.271288	Sterimol/B1: 2.54585	Sterimol/B2: 3.29138	Sterimol/B3: 3.88204
Sterimol/B4: 5.70499	Sterimol/L: 9.11516

Surface and Volume Properties
Accessible surface: 336.677	Positive charged surface: 240.594	Negative charged surface: 96.0837	Volume: 149.875
Hydrophobic surface: 204.161	Hydrophilic surface: 132.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.