MMsINC Database Search


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MMsINC code: MMs03412763

Type: Neutral
Formula: C₁₃H₂₀O₃

SMILES:

O(CC(O)CO)c1ccc(cc1CCC)C

InChI:

InChI=1/C13H20O3/c1-3-4-11-7-10(2)5-6-13(11)16-9-12(15)8-14/h5-7,12,14-15H,3-4,8-9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5196 kcal/mol

Physical Properties
Molecular Weight: 224.3 g/mol	logS: -2.69501	SlogP: 1.67949	Reactive groups: 0

Topological Properties
Globularity: 0.0587819	Sterimol/B1: 2.06654	Sterimol/B2: 2.82227	Sterimol/B3: 3.04606
Sterimol/B4: 8.98479	Sterimol/L: 14.2058

Surface and Volume Properties
Accessible surface: 481.326	Positive charged surface: 341.198	Negative charged surface: 140.128	Volume: 236.625
Hydrophobic surface: 365.912	Hydrophilic surface: 115.414

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.