MMsINC Database Search


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MMsINC code: MMs02327529

Type: Neutral
Formula: C₇H₁₄O₃

SMILES:

O1C(CCCC1OC)CO

InChI:

InChI=1/C7H14O3/c1-9-7-4-2-3-6(5-8)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)=19.9391 kcal/mol

Physical Properties
Molecular Weight: 146.186 g/mol	logS: -0.30816	SlogP: 0.5203	Reactive groups: 0

Topological Properties
Globularity: 0.21492	Sterimol/B1: 1.969	Sterimol/B2: 2.5807	Sterimol/B3: 3.46282
Sterimol/B4: 6.68557	Sterimol/L: 8.7872

Surface and Volume Properties
Accessible surface: 339.605	Positive charged surface: 288.405	Negative charged surface: 51.1995	Volume: 148.375
Hydrophobic surface: 275.517	Hydrophilic surface: 64.088

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.