MMsINC Database Search


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MMsINC code: MMs00124174

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(C(=O)CC)c1ccc(cc1OC)C(=O)CC

InChI:

InChI=1/C13H16O4/c1-4-10(14)9-6-7-11(12(8-9)16-3)17-13(15)5-2/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7956 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.50459	SlogP: 2.6033	Reactive groups: 0

Topological Properties
Globularity: 0.0467094	Sterimol/B1: 2.5646	Sterimol/B2: 3.41445	Sterimol/B3: 3.43624
Sterimol/B4: 5.97468	Sterimol/L: 15.5671

Surface and Volume Properties
Accessible surface: 485.091	Positive charged surface: 338.215	Negative charged surface: 146.876	Volume: 234.375
Hydrophobic surface: 375.102	Hydrophilic surface: 109.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.