MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02311670

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O1C(OCCC1C)c1cc(OC)c(O)cc1

InChI:

InChI=1/C12H16O4/c1-8-5-6-15-12(16-8)9-3-4-10(13)11(7-9)14-2/h3-4,7-8,12-13H,5-6H2,1-2H3/t8-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6993 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.8907	SlogP: 2.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0477241	Sterimol/B1: 2.63123	Sterimol/B2: 3.38126	Sterimol/B3: 3.56453
Sterimol/B4: 5.45543	Sterimol/L: 13.028

Surface and Volume Properties
Accessible surface: 450.3	Positive charged surface: 343.253	Negative charged surface: 107.048	Volume: 217.625
Hydrophobic surface: 361.496	Hydrophilic surface: 88.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.