MMsINC Database Search


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MMsINC code: MMs03412805

Type: Neutral
Formula: C₁₃H₂₀O₄

SMILES:

O(CC(O)CO)c1ccc(cc1OC)CCC

InChI:

InChI=1/C13H20O4/c1-3-4-10-5-6-12(13(7-10)16-2)17-9-11(15)8-14/h5-7,11,14-15H,3-4,8-9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4841 kcal/mol

Physical Properties
Molecular Weight: 240.299 g/mol	logS: -2.58492	SlogP: 1.37967	Reactive groups: 0

Topological Properties
Globularity: 0.0404561	Sterimol/B1: 2.44547	Sterimol/B2: 2.46208	Sterimol/B3: 3.42288
Sterimol/B4: 7.40836	Sterimol/L: 16.1726

Surface and Volume Properties
Accessible surface: 507.921	Positive charged surface: 383.274	Negative charged surface: 124.647	Volume: 245.375
Hydrophobic surface: 373.805	Hydrophilic surface: 134.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.