MMsINC Database Search


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MMsINC code: MMs02314665

Type: Neutral
Formula: C₁₃H₁₄O₆

SMILES:

O(C(=O)c1ccccc1C(OC)=O)CC(OCC)=O

InChI:

InChI=1/C13H14O6/c1-3-18-11(14)8-19-13(16)10-7-5-4-6-9(10)12(15)17-2/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4682 kcal/mol

Physical Properties
Molecular Weight: 266.249 g/mol	logS: -2.88372	SlogP: 1.1931	Reactive groups: 1

Topological Properties
Globularity: 0.0331151	Sterimol/B1: 2.99034	Sterimol/B2: 3.58831	Sterimol/B3: 4.73793
Sterimol/B4: 6.19294	Sterimol/L: 15.3738

Surface and Volume Properties
Accessible surface: 521.539	Positive charged surface: 359.024	Negative charged surface: 162.515	Volume: 245
Hydrophobic surface: 396.476	Hydrophilic surface: 125.063

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.