MMsINC Database Search


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MMsINC code: MMs03005286

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(=O)C)c1ccc(cc1OC)CCC

InChI:

InChI=1/C12H16O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7804 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -3.29314	SlogP: 2.57297	Reactive groups: 0

Topological Properties
Globularity: 0.0758889	Sterimol/B1: 2.52359	Sterimol/B2: 3.69145	Sterimol/B3: 3.95141
Sterimol/B4: 5.50912	Sterimol/L: 13.7138

Surface and Volume Properties
Accessible surface: 455.388	Positive charged surface: 316.417	Negative charged surface: 138.971	Volume: 215.625
Hydrophobic surface: 387.975	Hydrophilic surface: 67.413

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

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.