MMsINC Database Search


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MMsINC code: MMs02312789

Type: Neutral
Formula: C₁₀H₂₀O₃

SMILES:

O1C(OCC1CCCCO)(CC)C

InChI:

InChI=1/C10H20O3/c1-3-10(2)12-8-9(13-10)6-4-5-7-11/h9,11H,3-8H2,1-2H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5639 kcal/mol

Physical Properties
Molecular Weight: 188.267 g/mol	logS: -1.33958	SlogP: 1.6906	Reactive groups: 0

Topological Properties
Globularity: 0.0939247	Sterimol/B1: 2.6354	Sterimol/B2: 3.06206	Sterimol/B3: 4.52623
Sterimol/B4: 4.59685	Sterimol/L: 14.3763

Surface and Volume Properties
Accessible surface: 440.108	Positive charged surface: 348.193	Negative charged surface: 91.9149	Volume: 202.5
Hydrophobic surface: 333.167	Hydrophilic surface: 106.941

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.