MMsINC Database Search


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MMsINC code: MMs02886611

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O1C2CC(O)COC2COC1c1ccccc1

InChI:

InChI=1/C13H16O4/c14-10-6-11-12(15-7-10)8-16-13(17-11)9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5993 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -1.964	SlogP: 1.3459	Reactive groups: 0

Topological Properties
Globularity: 0.206346	Sterimol/B1: 2.67545	Sterimol/B2: 3.07262	Sterimol/B3: 4.55118
Sterimol/B4: 5.72201	Sterimol/L: 11.203

Surface and Volume Properties
Accessible surface: 423.803	Positive charged surface: 301.511	Negative charged surface: 122.292	Volume: 223.25
Hydrophobic surface: 343.424	Hydrophilic surface: 80.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.