MMsINC Database Search


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MMsINC code: MMs02641052

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O1CC1COc1ccc(cc1OC)C(=O)CC

InChI:

InChI=1/C13H16O4/c1-3-11(14)9-4-5-12(13(6-9)15-2)17-8-10-7-16-10/h4-6,10H,3,7-8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5124 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.29116	SlogP: 2.0655	Reactive groups: 1

Topological Properties
Globularity: 0.0198422	Sterimol/B1: 2.37674	Sterimol/B2: 2.6043	Sterimol/B3: 2.94216
Sterimol/B4: 7.62431	Sterimol/L: 15.366

Surface and Volume Properties
Accessible surface: 482.866	Positive charged surface: 321.112	Negative charged surface: 161.755	Volume: 232.125
Hydrophobic surface: 387.067	Hydrophilic surface: 95.799

Pharmacophoric Properties
Hydrogen bond donors: 0	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.