MMsINC Database Search


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MMsINC code: MMs03294300

Type: Neutral
Formula: C₁₀H₂₀O₃

SMILES:

O1C(OCC1CO)(CCCC)CC

InChI:

InChI=1/C10H20O3/c1-3-5-6-10(4-2)12-8-9(7-11)13-10/h9,11H,3-8H2,1-2H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7187 kcal/mol

Physical Properties
Molecular Weight: 188.267 g/mol	logS: -1.96648	SlogP: 1.6906	Reactive groups: 0

Topological Properties
Globularity: 0.117455	Sterimol/B1: 3.10807	Sterimol/B2: 3.43745	Sterimol/B3: 3.55236
Sterimol/B4: 5.67534	Sterimol/L: 13.0773

Surface and Volume Properties
Accessible surface: 427.874	Positive charged surface: 335.898	Negative charged surface: 91.9763	Volume: 203
Hydrophobic surface: 318.905	Hydrophilic surface: 108.969

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.