MMsINC Database Search


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MMsINC code: MMs03385378

Type: Neutral
Formula: C₇H₁₄O₃

SMILES:

O1C(COC1CCC)CO

InChI:

InChI=1/C7H14O3/c1-2-3-7-9-5-6(4-8)10-7/h6-8H,2-5H2,1H3/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0995 kcal/mol

Physical Properties
Molecular Weight: 146.186 g/mol	logS: -0.74705	SlogP: 0.5203	Reactive groups: 0

Topological Properties
Globularity: 0.089461	Sterimol/B1: 2.55909	Sterimol/B2: 2.74609	Sterimol/B3: 3.66399
Sterimol/B4: 4.19937	Sterimol/L: 12.1737

Surface and Volume Properties
Accessible surface: 354.829	Positive charged surface: 284.012	Negative charged surface: 70.8172	Volume: 150.375
Hydrophobic surface: 257.456	Hydrophilic surface: 97.373

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.