MMsINC Database Search


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MMsINC code: MMs00608844

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(CC(O)CO)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C13H18O4/c1-3-4-10-5-6-12(13(7-10)16-2)17-9-11(15)8-14/h3,5-7,11,14-15H,1,4,8-9H2,2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.53 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.55217	SlogP: 1.15567	Reactive groups: 0

Topological Properties
Globularity: 0.049348	Sterimol/B1: 2.47083	Sterimol/B2: 2.93249	Sterimol/B3: 3.2404
Sterimol/B4: 7.94542	Sterimol/L: 15.3836

Surface and Volume Properties
Accessible surface: 505.531	Positive charged surface: 370.021	Negative charged surface: 135.511	Volume: 240.5
Hydrophobic surface: 348.763	Hydrophilic surface: 156.768

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.