MMsINC Database Search


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MMsINC code: MMs00018642

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O1C=CC(O)C(OCc2ccccc2)C1CO

InChI:

InChI=1/C13H16O4/c14-8-12-13(11(15)6-7-16-12)17-9-10-4-2-1-3-5-10/h1-7,11-15H,8-9H2/t11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8067 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -1.53827	SlogP: 1.1039	Reactive groups: 0

Topological Properties
Globularity: 0.145654	Sterimol/B1: 3.54834	Sterimol/B2: 4.11554	Sterimol/B3: 4.94155
Sterimol/B4: 5.01841	Sterimol/L: 12.0944

Surface and Volume Properties
Accessible surface: 461.514	Positive charged surface: 297.932	Negative charged surface: 163.582	Volume: 229.25
Hydrophobic surface: 345.609	Hydrophilic surface: 115.905

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.