MMsINC Database Search


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MMsINC code: MMs03408402

Type: Neutral
Formula: C₁₂H₁₈O₄

SMILES:

O(CC(O)CO)c1ccccc1OCCC

InChI:

InChI=1/C12H18O4/c1-2-7-15-11-5-3-4-6-12(11)16-9-10(14)8-13/h3-6,10,13-14H,2,7-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8856 kcal/mol

Physical Properties
Molecular Weight: 226.272 g/mol	logS: -1.60954	SlogP: 1.2074	Reactive groups: 0

Topological Properties
Globularity: 0.0348544	Sterimol/B1: 2.52673	Sterimol/B2: 2.532	Sterimol/B3: 3.27442
Sterimol/B4: 7.80664	Sterimol/L: 14.6836

Surface and Volume Properties
Accessible surface: 491.609	Positive charged surface: 349.578	Negative charged surface: 142.031	Volume: 227.375
Hydrophobic surface: 361.247	Hydrophilic surface: 130.362

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.