MMsINC Database Search


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MMsINC code: MMs03034546

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

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

InChI:

InChI=1/C13H16O5/c1-4-16-10(3)18-13(15)11-7-5-6-8-12(11)17-9(2)14/h5-8,10H,4H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5528 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -2.79792	SlogP: 2.1512	Reactive groups: 0

Topological Properties
Globularity: 0.13714	Sterimol/B1: 2.45501	Sterimol/B2: 4.07562	Sterimol/B3: 4.76277
Sterimol/B4: 6.52299	Sterimol/L: 12.2282

Surface and Volume Properties
Accessible surface: 483.217	Positive charged surface: 299.107	Negative charged surface: 184.11	Volume: 242.875
Hydrophobic surface: 378.685	Hydrophilic surface: 104.532

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